2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide

C25H30N4OS — CID 46695531

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide
SMILESCC(Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)NC1CCCCC1C
InChIInChI=1S/C25H30N4OS/c1-18-11-9-10-16-22(18)26-24(30)19(2)31-25-28-27-23(17-20-12-5-3-6-13-20)29(25)21-14-7-4-8-15-21/h3-8,12-15,18-19,22H,9-11,16-17H2,1-2H3,(H,26,30)
InChIKeyPWOCYZHSVIZBSQ-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.03
Rot. Bonds7

About 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide (PubChem CID 46695531) has the molecular formula C25H30N4OS and a molecular weight of 434.61 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide
PubChem CID46695531
Molecular FormulaC25H30N4OS
Molecular Weight434.61 g/mol
Exact Mass434.21
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide
SMILESCC(Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)NC1CCCCC1C
InChIInChI=1S/C25H30N4OS/c1-18-11-9-10-16-22(18)26-24(30)19(2)31-25-28-27-23(17-20-12-5-3-6-13-20)29(25)21-14-7-4-8-15-21/h3-8,12-15,18-19,22H,9-11,16-17H2,1-2H3,(H,26,30)
InChIKeyPWOCYZHSVIZBSQ-UHFFFAOYSA-N
XLogP5.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide with MolForge

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Related Compounds

(2S)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7257131
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167279
methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 42889399
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 45020890
2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)propanamide
CID 42988347
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 46695491
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 3167584
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 46695495
(2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11924058
N-cyclohexyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977604
N-(2,3-dimethylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4828172
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 11915021

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide (CID 46695531) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide is CC(Sc1nnc(Cc2ccccc2)n1-c1ccccc1)C(=O)NC1CCCCC1C.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide?
The InChIKey is PWOCYZHSVIZBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS/c1-18-11-9-10-16-22(18)26-24(30)19(2)31-25-28-27-23(17-20-12-5-3-6-13-20)29(25)21-14-7-4-8-15-21/h3-8,12-15,18-19,22H,9-11,16-17H2,1-2H3,(H,26,30).
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide has a molecular weight of 434.61 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylcyclohexyl)propanamide is sourced from PubChem (CID 46695531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).