2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

C24H29N5OS — CID 35395876

IUPAC2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESCc1ccc(-n2c(CNc3ccccc3)nnc2SCC(=O)NC2CCCC2)cc1C
InChIInChI=1S/C24H29N5OS/c1-17-12-13-21(14-18(17)2)29-22(15-25-19-8-4-3-5-9-19)27-28-24(29)31-16-23(30)26-20-10-6-7-11-20/h3-5,8-9,12-14,20,25H,6-7,10-11,15-16H2,1-2H3,(H,26,30)
InChIKeyQSPUCLVTHXHFHI-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.65
Rot. Bonds8

About 2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (PubChem CID 35395876) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
PubChem CID35395876
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESCc1ccc(-n2c(CNc3ccccc3)nnc2SCC(=O)NC2CCCC2)cc1C
InChIInChI=1S/C24H29N5OS/c1-17-12-13-21(14-18(17)2)29-22(15-25-19-8-4-3-5-9-19)27-28-24(29)31-16-23(30)26-20-10-6-7-11-20/h3-5,8-9,12-14,20,25H,6-7,10-11,15-16H2,1-2H3,(H,26,30)
InChIKeyQSPUCLVTHXHFHI-UHFFFAOYSA-N
XLogP4.65
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-[(2-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395823
N-cyclopentyl-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154902
N-cycloheptyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977665
N-cyclooctyl-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4265490
N-cyclohexyl-2-[[5-[(3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163880
2-[[5-[(4-fluoroanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1170273
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 23406874
N-cyclooctyl-2-[[5-[(3,4-dimethoxyphenyl)methyl]-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23903171
N-cyclopentyl-2-[[4-(2,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35138305
2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(2R)-2-methylcyclohexylidene]amino]acetamide
CID 51653651
2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 995075
N-cyclohexyl-2-[[5-[(3,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381671

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (CID 35395876) is 2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is Cc1ccc(-n2c(CNc3ccccc3)nnc2SCC(=O)NC2CCCC2)cc1C.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The InChIKey is QSPUCLVTHXHFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-17-12-13-21(14-18(17)2)29-22(15-25-19-8-4-3-5-9-19)27-28-24(29)31-16-23(30)26-20-10-6-7-11-20/h3-5,8-9,12-14,20,25H,6-7,10-11,15-16H2,1-2H3,(H,26,30).
What are the key properties of 2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide has a molecular weight of 435.60 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 35395876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).