4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate

C86H104N12O11 — CID 163868089

IUPAC4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate
SMILESCC(C)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC(C)C)C3)cc2)nnn1C.COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3COCc3ccccc3)cc2)C1.COCOc1ccc(-c2nnn(C)c2CCCc2ccccc2)cc1.Cn1nnc(-c2ccc(O)cc2)c1CCCc1ccccc1
InChIInChI=1S/C25H29N3O4.C23H33N3O4.C20H23N3O2.C18H19N3O/c1-28-23(17-31-16-18-7-4-3-5-8-18)24(26-27-28)19-11-13-21(14-12-19)32-22-10-6-9-20(15-22)25(29)30-2;1-15(2)28-14-21-22(24-25-26(21)5)17-9-11-19(12-10-17)30-20-8-6-7-18(13-20)23(27)29-16(3)4;1-23-19(10-6-9-16-7-4-3-5-8-16)20(21-22-23)17-11-13-18(14-12-17)25-15-24-2;1-21-17(9-5-8-14-6-3-2-4-7-14)18(19-20-21)15-10-12-16(22)13-11-15/h3-5,7-8,11-14,20,22H,6,9-10,15-17H2,1-2H3;9-12,15-16,18,20H,6-8,13-14H2,1-5H3;3-5,7-8,11-14H,6,9-10,15H2,1-2H3;2-4,6-7,10-13,22H,5,8-9H2,1H3/t20-,22-;18-,20-;;/m00../s1
InChIKeyPIKOKYGYAKTPHO-VUDYDZSDSA-N
MW1481.85 g/mol
LogP15.61
Rot. Bonds29

About 4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate

4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate (PubChem CID 163868089) has the molecular formula C86H104N12O11 and a molecular weight of 1481.85 g/mol. Its IUPAC name is 4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate
PubChem CID163868089
Molecular FormulaC86H104N12O11
Molecular Weight1481.85 g/mol
Exact Mass1480.79
IUPAC Name4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate
SMILESCC(C)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC(C)C)C3)cc2)nnn1C.COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3COCc3ccccc3)cc2)C1.COCOc1ccc(-c2nnn(C)c2CCCc2ccccc2)cc1.Cn1nnc(-c2ccc(O)cc2)c1CCCc1ccccc1
InChIInChI=1S/C25H29N3O4.C23H33N3O4.C20H23N3O2.C18H19N3O/c1-28-23(17-31-16-18-7-4-3-5-8-18)24(26-27-28)19-11-13-21(14-12-19)32-22-10-6-9-20(15-22)25(29)30-2;1-15(2)28-14-21-22(24-25-26(21)5)17-9-11-19(12-10-17)30-20-8-6-7-18(13-20)23(27)29-16(3)4;1-23-19(10-6-9-16-7-4-3-5-8-16)20(21-22-23)17-11-13-18(14-12-17)25-15-24-2;1-21-17(9-5-8-14-6-3-2-4-7-14)18(19-20-21)15-10-12-16(22)13-11-15/h3-5,7-8,11-14,20,22H,6,9-10,15-17H2,1-2H3;9-12,15-16,18,20H,6-8,13-14H2,1-5H3;3-5,7-8,11-14H,6,9-10,15H2,1-2H3;2-4,6-7,10-13,22H,5,8-9H2,1H3/t20-,22-;18-,20-;;/m00../s1
InChIKeyPIKOKYGYAKTPHO-VUDYDZSDSA-N
XLogP15.61
TPSA251.05 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.85
LogP ≤ 515.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

trans-propan-2-yl (1S,3S)-3-[4-[5-(aminomethyl)-1-methyltriazol-4-yl]phenoxy]cyclohexane-1-carboxylate
CID 155678553
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-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate
CID 163937781
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
trans-methyl (1S,3S)-3-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 155668059
3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 146440877
trans-(1S,3S)-3-[[6-[1-methyl-5-[(2-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719121
trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 138719628
[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
CID 163469234
trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate
CID 155007817
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-methyl (1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-cyclobutyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 168931759

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate?
The IUPAC name of 4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate (CID 163868089) is 4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for 4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate?
The canonical SMILES for 4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate is CC(C)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC(C)C)C3)cc2)nnn1C.COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3COCc3ccccc3)cc2)C1.COCOc1ccc(-c2nnn(C)c2CCCc2ccccc2)cc1.Cn1nnc(-c2ccc(O)cc2)c1CCCc1ccccc1.
What is the InChIKey of 4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate?
The InChIKey is PIKOKYGYAKTPHO-VUDYDZSDSA-N. The full InChI is InChI=1S/C25H29N3O4.C23H33N3O4.C20H23N3O2.C18H19N3O/c1-28-23(17-31-16-18-7-4-3-5-8-18)24(26-27-28)19-11-13-21(14-12-19)32-22-10-6-9-20(15-22)25(29)30-2;1-15(2)28-14-21-22(24-25-26(21)5)17-9-11-19(12-10-17)30-20-8-6-7-18(13-20)23(27)29-16(3)4;1-23-19(10-6-9-16-7-4-3-5-8-16)20(21-22-23)17-11-13-18(14-12-17)25-15-24-2;1-21-17(9-5-8-14-6-3-2-4-7-14)18(19-20-21)15-10-12-16(22)13-11-15/h3-5,7-8,11-14,20,22H,6,9-10,15-17H2,1-2H3;9-12,15-16,18,20H,6-8,13-14H2,1-5H3;3-5,7-8,11-14H,6,9-10,15H2,1-2H3;2-4,6-7,10-13,22H,5,8-9H2,1H3/t20-,22-;18-,20-;;/m00../s1.
What are the key properties of 4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate?
4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate has a molecular weight of 1481.85 g/mol, XLogP of 15.61, 29 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 163868089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).