3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide

C26H39N5O2 — CID 121345913

IUPAC3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide
SMILESCNC(=O)CCC(CC(=O)Nc1ccc(C)cc1C)c1nnc(CCCC(C)C)n1C1CC1
InChIInChI=1S/C26H39N5O2/c1-17(2)7-6-8-23-29-30-26(31(23)21-11-12-21)20(10-14-24(32)27-5)16-25(33)28-22-13-9-18(3)15-19(22)4/h9,13,15,17,20-21H,6-8,10-12,14,16H2,1-5H3,(H,27,32)(H,28,33)
InChIKeyVZZSMDAIIRSGOW-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.85
Rot. Bonds12

About 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide

3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide (PubChem CID 121345913) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide
PubChem CID121345913
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide
SMILESCNC(=O)CCC(CC(=O)Nc1ccc(C)cc1C)c1nnc(CCCC(C)C)n1C1CC1
InChIInChI=1S/C26H39N5O2/c1-17(2)7-6-8-23-29-30-26(31(23)21-11-12-21)20(10-14-24(32)27-5)16-25(33)28-22-13-9-18(3)15-19(22)4/h9,13,15,17,20-21H,6-8,10-12,14,16H2,1-5H3,(H,27,32)(H,28,33)
InChIKeyVZZSMDAIIRSGOW-UHFFFAOYSA-N
XLogP4.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3r,4r)-4-[4-Cyclopropyl-5-[3-(2-Methylpropyl)cyclobutyl]-1,2,4-Triazol-3-Yl]-N-(2,4-Dimethylphenyl)-1-Ethanoyl-Pyrrolidine-3-Carboxamide
CID 121345502
(1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide
CID 90130762
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 90130771
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345804
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345862
3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345920
(3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide
CID 121346140
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346173
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121346222
3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346230
N-{[2-(3,5-Dimethyl-4h-1,2,4-Triazol-4-Yl)phenyl]methyl}acetamide
CID 131633051
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 8502910

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide?
The IUPAC name of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide (CID 121345913) is 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide?
The canonical SMILES for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide is CNC(=O)CCC(CC(=O)Nc1ccc(C)cc1C)c1nnc(CCCC(C)C)n1C1CC1.
What is the InChIKey of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide?
The InChIKey is VZZSMDAIIRSGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O2/c1-17(2)7-6-8-23-29-30-26(31(23)21-11-12-21)20(10-14-24(32)27-5)16-25(33)28-22-13-9-18(3)15-19(22)4/h9,13,15,17,20-21H,6-8,10-12,14,16H2,1-5H3,(H,27,32)(H,28,33).
What are the key properties of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide?
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide has a molecular weight of 453.63 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide is sourced from PubChem (CID 121345913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).