tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C101H120F3N15O11 — CID 163577505

IUPACtert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@H]1CCCC(Oc2ccc(-c3nnn(C)c3CCc3ccccc3)cc2)C1.CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(C#CCNC(=O)OC(C)(C)C)nc2C(F)(F)F)C1.Cc1ccc(-c2nnn(C)c2CCc2ccccc2)cc1.Cc1ccc(-c2nnn(C)c2NC(=O)OC(C)(C)C)cc1.Cn1nnc(-c2ccc(O)cc2)c1CCc1ccccc1
InChIInChI=1S/C27H33N3O3.C24H31F3N2O5.C18H19N3.C17H17N3O.C15H20N4O2/c1-19(2)32-27(31)22-10-7-11-24(18-22)33-23-15-13-21(14-16-23)26-25(30(3)29-28-26)17-12-20-8-5-4-6-9-20;1-15(2)32-21(30)16-8-6-10-18(14-16)33-19-12-11-17(29-20(19)24(25,26)27)9-7-13-28-22(31)34-23(3,4)5;1-14-8-11-16(12-9-14)18-17(21(2)20-19-18)13-10-15-6-4-3-5-7-15;1-20-16(12-7-13-5-3-2-4-6-13)17(18-19-20)14-8-10-15(21)11-9-14;1-10-6-8-11(9-7-10)12-13(19(5)18-17-12)16-14(20)21-15(2,3)4/h4-6,8-9,13-16,19,22,24H,7,10-12,17-18H2,1-3H3;11-12,15-16,18H,6,8,10,13-14H2,1-5H3,(H,28,31);3-9,11-12H,10,13H2,1-2H3;2-6,8-11,21H,7,12H2,1H3;6-9H,1-5H3,(H,16,20)/t22-,24?;16-,18-;;;/m00.../s1
InChIKeyGETPMXRQVKWAHY-YYWJOQSGSA-N
MW1777.16 g/mol
LogP19.71
Rot. Bonds23

About tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate

tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 163577505) has the molecular formula C101H120F3N15O11 and a molecular weight of 1777.16 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID163577505
Molecular FormulaC101H120F3N15O11
Molecular Weight1777.16 g/mol
Exact Mass1775.92
IUPAC Nametert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCC(C)OC(=O)[C@H]1CCCC(Oc2ccc(-c3nnn(C)c3CCc3ccccc3)cc2)C1.CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(C#CCNC(=O)OC(C)(C)C)nc2C(F)(F)F)C1.Cc1ccc(-c2nnn(C)c2CCc2ccccc2)cc1.Cc1ccc(-c2nnn(C)c2NC(=O)OC(C)(C)C)cc1.Cn1nnc(-c2ccc(O)cc2)c1CCc1ccccc1
InChIInChI=1S/C27H33N3O3.C24H31F3N2O5.C18H19N3.C17H17N3O.C15H20N4O2/c1-19(2)32-27(31)22-10-7-11-24(18-22)33-23-15-13-21(14-16-23)26-25(30(3)29-28-26)17-12-20-8-5-4-6-9-20;1-15(2)32-21(30)16-8-6-10-18(14-16)33-19-12-11-17(29-20(19)24(25,26)27)9-7-13-28-22(31)34-23(3,4)5;1-14-8-11-16(12-9-14)18-17(21(2)20-19-18)13-10-15-6-4-3-5-7-15;1-20-16(12-7-13-5-3-2-4-6-13)17(18-19-20)14-8-10-15(21)11-9-14;1-10-6-8-11(9-7-10)12-13(19(5)18-17-12)16-14(20)21-15(2,3)4/h4-6,8-9,13-16,19,22,24H,7,10-12,17-18H2,1-3H3;11-12,15-16,18H,6,8,10,13-14H2,1-5H3,(H,28,31);3-9,11-12H,10,13H2,1-2H3;2-6,8-11,21H,7,12H2,1H3;6-9H,1-5H3,(H,16,20)/t22-,24?;16-,18-;;;/m00.../s1
InChIKeyGETPMXRQVKWAHY-YYWJOQSGSA-N
XLogP19.71
TPSA303.68 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001777.16
LogP ≤ 519.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 163426319
trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate
CID 155678553
trans-(1S,3S)-3-[[6-[1-methyl-5-[(propoxycarbonylamino)methyl]triazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719894
trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684587
trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163541845
trans-(1S,3S)-3-[[6-[5-(2-fluoropropoxycarbonylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684949
trans-(1S,3S)-3-[[6-[1-methyl-5-[(2-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719121
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146574449
trans-(1S,3S)-3-[[6-[5-(1-cyclopropylethoxycarbonylamino)-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146574445
trans-methyl (1S,3S)-3-[[6-[5-[[(6-chloro-5-phenylpyridazin-3-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155678547
trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 151815688
trans-(1S,3S)-3-[[6-[5-[[(4-benzylpyrimidin-2-yl)amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 172805729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 163577505) is tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate is CC(C)OC(=O)[C@H]1CCCC(Oc2ccc(-c3nnn(C)c3CCc3ccccc3)cc2)C1.CC(C)OC(=O)[C@H]1CCC[C@H](Oc2ccc(C#CCNC(=O)OC(C)(C)C)nc2C(F)(F)F)C1.Cc1ccc(-c2nnn(C)c2CCc2ccccc2)cc1.Cc1ccc(-c2nnn(C)c2NC(=O)OC(C)(C)C)cc1.Cn1nnc(-c2ccc(O)cc2)c1CCc1ccccc1.
What is the InChIKey of tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is GETPMXRQVKWAHY-YYWJOQSGSA-N. The full InChI is InChI=1S/C27H33N3O3.C24H31F3N2O5.C18H19N3.C17H17N3O.C15H20N4O2/c1-19(2)32-27(31)22-10-7-11-24(18-22)33-23-15-13-21(14-16-23)26-25(30(3)29-28-26)17-12-20-8-5-4-6-9-20;1-15(2)32-21(30)16-8-6-10-18(14-16)33-19-12-11-17(29-20(19)24(25,26)27)9-7-13-28-22(31)34-23(3,4)5;1-14-8-11-16(12-9-14)18-17(21(2)20-19-18)13-10-15-6-4-3-5-7-15;1-20-16(12-7-13-5-3-2-4-6-13)17(18-19-20)14-8-10-15(21)11-9-14;1-10-6-8-11(9-7-10)12-13(19(5)18-17-12)16-14(20)21-15(2,3)4/h4-6,8-9,13-16,19,22,24H,7,10-12,17-18H2,1-3H3;11-12,15-16,18H,6,8,10,13-14H2,1-5H3,(H,28,31);3-9,11-12H,10,13H2,1-2H3;2-6,8-11,21H,7,12H2,1H3;6-9H,1-5H3,(H,16,20)/t22-,24?;16-,18-;;;/m00.../s1.
What are the key properties of tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate?
tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 1777.16 g/mol, XLogP of 19.71, 23 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163577505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).