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

C25H37N5O2 — CID 121345693

IUPAC3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide
SMILESCc1ccc(NC(=O)CC(CCC(N)=O)c2nnc(CCCC(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C25H37N5O2/c1-16(2)6-5-7-23-28-29-25(30(23)20-10-11-20)19(9-13-22(26)31)15-24(32)27-21-12-8-17(3)14-18(21)4/h8,12,14,16,19-20H,5-7,9-11,13,15H2,1-4H3,(H2,26,31)(H,27,32)
InChIKeyDJYUUGKGFUWXQC-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.59
Rot. Bonds12

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

3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide (PubChem CID 121345693) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide
PubChem CID121345693
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide
SMILESCc1ccc(NC(=O)CC(CCC(N)=O)c2nnc(CCCC(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C25H37N5O2/c1-16(2)6-5-7-23-28-29-25(30(23)20-10-11-20)19(9-13-22(26)31)15-24(32)27-21-12-8-17(3)14-18(21)4/h8,12,14,16,19-20H,5-7,9-11,13,15H2,1-4H3,(H2,26,31)(H,27,32)
InChIKeyDJYUUGKGFUWXQC-UHFFFAOYSA-N
XLogP4.59
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.59
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
2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,6-diethyl-phenyl)-acetamide
CID 855732
(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-[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)hexanediamide?
The IUPAC name of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide (CID 121345693) is 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide?
The canonical SMILES for 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide is Cc1ccc(NC(=O)CC(CCC(N)=O)c2nnc(CCCC(C)C)n2C2CC2)c(C)c1.
What is the InChIKey of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide?
The InChIKey is DJYUUGKGFUWXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-16(2)6-5-7-23-28-29-25(30(23)20-10-11-20)19(9-13-22(26)31)15-24(32)27-21-12-8-17(3)14-18(21)4/h8,12,14,16,19-20H,5-7,9-11,13,15H2,1-4H3,(H2,26,31)(H,27,32).
What are the key properties of 3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide?
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide has a molecular weight of 439.60 g/mol, XLogP of 4.59, 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)hexanediamide is sourced from PubChem (CID 121345693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).