N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H25ClN4OS — CID 16587878

IUPACN-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CC2CCCC2)n1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4OS/c24-19-12-10-18(11-13-19)22(17-8-2-1-3-9-17)26-21(29)15-30-23-25-20(27-28-23)14-16-6-4-5-7-16/h1-3,8-13,16,22H,4-7,14-15H2,(H,26,29)(H,25,27,28)
InChIKeyXGFKJPKBAXRUIJ-UHFFFAOYSA-N
MW441.00 g/mol
LogP5.19
Rot. Bonds8

About N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16587878) has the molecular formula C23H25ClN4OS and a molecular weight of 441.00 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16587878
Molecular FormulaC23H25ClN4OS
Molecular Weight441.00 g/mol
Exact Mass440.14
IUPAC NameN-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CC2CCCC2)n1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4OS/c24-19-12-10-18(11-13-19)22(17-8-2-1-3-9-17)26-21(29)15-30-23-25-20(27-28-23)14-16-6-4-5-7-16/h1-3,8-13,16,22H,4-7,14-15H2,(H,26,29)(H,25,27,28)
InChIKeyXGFKJPKBAXRUIJ-UHFFFAOYSA-N
XLogP5.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18134468
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16587661
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56529634
N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587623
N-cyclohexyl-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587682
1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18158334
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587784
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 18158341
N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46695557
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 16587812
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 16587654
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 16587729

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16587878) is N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(CC2CCCC2)n1)NC(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XGFKJPKBAXRUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4OS/c24-19-12-10-18(11-13-19)22(17-8-2-1-3-9-17)26-21(29)15-30-23-25-20(27-28-23)14-16-6-4-5-7-16/h1-3,8-13,16,22H,4-7,14-15H2,(H,26,29)(H,25,27,28).
What are the key properties of N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 441.00 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16587878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).