2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone

C24H24N4OS — CID 18205657

IUPAC2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone
SMILESO=C(CSc1n[nH]c(CC2CCCC2)n1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C24H24N4OS/c29-20(15-30-24-26-21(27-28-24)14-16-8-4-5-9-16)22-18-12-6-7-13-19(18)25-23(22)17-10-2-1-3-11-17/h1-3,6-7,10-13,16,25H,4-5,8-9,14-15H2,(H,26,27,28)
InChIKeyJXYUNZBMUOULIJ-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.66
Rot. Bonds7

About 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone

2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone (PubChem CID 18205657) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone
PubChem CID18205657
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone
SMILESO=C(CSc1n[nH]c(CC2CCCC2)n1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C24H24N4OS/c29-20(15-30-24-26-21(27-28-24)14-16-8-4-5-9-16)22-18-12-6-7-13-19(18)25-23(22)17-10-2-1-3-11-17/h1-3,6-7,10-13,16,25H,4-5,8-9,14-15H2,(H,26,27,28)
InChIKeyJXYUNZBMUOULIJ-UHFFFAOYSA-N
XLogP5.66
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone with MolForge

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18134468
1-(4-benzylpiperazin-1-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18158334
N-[(4-chlorophenyl)-phenylmethyl]-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587878
5-(cyclopentylmethyl)-3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 24649280
1-(2-methyl-1H-indol-3-yl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8634813
N-cyclohexyl-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587682
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 24602470
1-(2-phenyl-1H-indol-3-yl)-2-(1,3-thiazol-2-ylsulfanyl)ethanone
CID 35027210
2-(1-methyltetrazol-5-yl)sulfanyl-1-(2-phenyl-1H-indol-3-yl)ethanone
CID 2566845
5-(cyclohexylmethyl)-3-phenyl-1H-1,2,4-triazole
CID 61353981
1-(2-phenyl-1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 9033533
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 16587812

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone (CID 18205657) is 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone is O=C(CSc1n[nH]c(CC2CCCC2)n1)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone?
The InChIKey is JXYUNZBMUOULIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c29-20(15-30-24-26-21(27-28-24)14-16-8-4-5-9-16)22-18-12-6-7-13-19(18)25-23(22)17-10-2-1-3-11-17/h1-3,6-7,10-13,16,25H,4-5,8-9,14-15H2,(H,26,27,28).
What are the key properties of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone?
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone has a molecular weight of 416.55 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-phenyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 18205657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).