(3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole

C97H163N17O4 — CID 159160040

IUPAC(3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole
SMILESCC(C)(C)/C=C/n1nncc1CCCCC(C)(C)C.CC(C)(C)CCCc1cnnn1C(c1ccccc1)C(C)(C)C.CC(C)(C)COCc1ccccc1CCn1nnc(C(C)(C)C)c1-c1ccccc1.CC[C@@](O)(Cn1nncc1CCC(=O)NC(C)(C)C)C(C)(C)C.CC[C@@](O)(Cn1nncc1CCCCNC(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H35N3O.C20H31N3.C18H36N4O.C17H32N4O2.C16H29N3/c1-25(2,3)19-30-18-22-15-11-10-12-20(22)16-17-29-23(21-13-8-7-9-14-21)24(27-28-29)26(4,5)6;1-19(2,3)14-10-13-17-15-21-22-23(17)18(20(4,5)6)16-11-8-7-9-12-16;1-8-18(23,16(2,3)4)14-22-15(13-20-21-22)11-9-10-12-19-17(5,6)7;1-8-17(23,15(2,3)4)12-21-13(11-18-20-21)9-10-14(22)19-16(5,6)7;1-15(2,3)10-8-7-9-14-13-17-18-19(14)12-11-16(4,5)6/h7-15H,16-19H2,1-6H3;7-9,11-12,15,18H,10,13-14H2,1-6H3;13,19,23H,8-12,14H2,1-7H3;11,23H,8-10,12H2,1-7H3,(H,19,22);11-13H,7-10H2,1-6H3/b;;;;12-11+/t;;18-;17-;/m..11./s1
InChIKeyKKJHYKLYERPLGJ-OSNGQHTPSA-N
MW1631.49 g/mol
LogP21.37
Rot. Bonds31

About (3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole

(3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole (PubChem CID 159160040) has the molecular formula C97H163N17O4 and a molecular weight of 1631.49 g/mol. Its IUPAC name is (3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole.

Molecular Properties

Compound Name(3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole
PubChem CID159160040
Molecular FormulaC97H163N17O4
Molecular Weight1631.49 g/mol
Exact Mass1630.31
IUPAC Name(3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole
SMILESCC(C)(C)/C=C/n1nncc1CCCCC(C)(C)C.CC(C)(C)CCCc1cnnn1C(c1ccccc1)C(C)(C)C.CC(C)(C)COCc1ccccc1CCn1nnc(C(C)(C)C)c1-c1ccccc1.CC[C@@](O)(Cn1nncc1CCC(=O)NC(C)(C)C)C(C)(C)C.CC[C@@](O)(Cn1nncc1CCCCNC(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H35N3O.C20H31N3.C18H36N4O.C17H32N4O2.C16H29N3/c1-25(2,3)19-30-18-22-15-11-10-12-20(22)16-17-29-23(21-13-8-7-9-14-21)24(27-28-29)26(4,5)6;1-19(2,3)14-10-13-17-15-21-22-23(17)18(20(4,5)6)16-11-8-7-9-12-16;1-8-18(23,16(2,3)4)14-22-15(13-20-21-22)11-9-10-12-19-17(5,6)7;1-8-17(23,15(2,3)4)12-21-13(11-18-20-21)9-10-14(22)19-16(5,6)7;1-15(2,3)10-8-7-9-14-13-17-18-19(14)12-11-16(4,5)6/h7-15H,16-19H2,1-6H3;7-9,11-12,15,18H,10,13-14H2,1-6H3;13,19,23H,8-12,14H2,1-7H3;11,23H,8-10,12H2,1-7H3,(H,19,22);11-13H,7-10H2,1-6H3/b;;;;12-11+/t;;18-;17-;/m..11./s1
InChIKeyKKJHYKLYERPLGJ-OSNGQHTPSA-N
XLogP21.37
TPSA244.37 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001631.49
LogP ≤ 521.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole?
The IUPAC name of (3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole (CID 159160040) is (3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole.
What is the SMILES notation for (3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole?
The canonical SMILES for (3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole is CC(C)(C)/C=C/n1nncc1CCCCC(C)(C)C.CC(C)(C)CCCc1cnnn1C(c1ccccc1)C(C)(C)C.CC(C)(C)COCc1ccccc1CCn1nnc(C(C)(C)C)c1-c1ccccc1.CC[C@@](O)(Cn1nncc1CCC(=O)NC(C)(C)C)C(C)(C)C.CC[C@@](O)(Cn1nncc1CCCCNC(C)(C)C)C(C)(C)C.
What is the InChIKey of (3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole?
The InChIKey is KKJHYKLYERPLGJ-OSNGQHTPSA-N. The full InChI is InChI=1S/C26H35N3O.C20H31N3.C18H36N4O.C17H32N4O2.C16H29N3/c1-25(2,3)19-30-18-22-15-11-10-12-20(22)16-17-29-23(21-13-8-7-9-14-21)24(27-28-29)26(4,5)6;1-19(2,3)14-10-13-17-15-21-22-23(17)18(20(4,5)6)16-11-8-7-9-12-16;1-8-18(23,16(2,3)4)14-22-15(13-20-21-22)11-9-10-12-19-17(5,6)7;1-8-17(23,15(2,3)4)12-21-13(11-18-20-21)9-10-14(22)19-16(5,6)7;1-15(2,3)10-8-7-9-14-13-17-18-19(14)12-11-16(4,5)6/h7-15H,16-19H2,1-6H3;7-9,11-12,15,18H,10,13-14H2,1-6H3;13,19,23H,8-12,14H2,1-7H3;11,23H,8-10,12H2,1-7H3,(H,19,22);11-13H,7-10H2,1-6H3/b;;;;12-11+/t;;18-;17-;/m..11./s1.
What are the key properties of (3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole?
(3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole has a molecular weight of 1631.49 g/mol, XLogP of 21.37, 31 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[4-(tert-butylamino)butyl]triazol-1-yl]methyl]-2,2-dimethylpentan-3-ol;4-tert-butyl-1-[2-[2-(2,2-dimethylpropoxymethyl)phenyl]ethyl]-5-phenyltriazole;N-tert-butyl-3-[3-[(2S)-2-ethyl-2-hydroxy-3,3-dimethylbutyl]triazol-4-yl]propanamide;1-[(E)-3,3-dimethylbut-1-enyl]-5-(5,5-dimethylhexyl)triazole;5-(4,4-dimethylpentyl)-1-(2,2-dimethyl-1-phenylpropyl)triazole is sourced from PubChem (CID 159160040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).