1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C21H23ClN4OS — CID 8723248

IUPAC1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(C)n2C2CC2)c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C21H23ClN4OS/c1-13-10-18(14(2)25(13)11-16-6-4-5-7-19(16)22)20(27)12-28-21-24-23-15(3)26(21)17-8-9-17/h4-7,10,17H,8-9,11-12H2,1-3H3
InChIKeyVQQKSXLSJRSNRY-UHFFFAOYSA-N
MW414.96 g/mol
LogP5.02
Rot. Bonds7

About 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 8723248) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID8723248
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(C)n2C2CC2)c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C21H23ClN4OS/c1-13-10-18(14(2)25(13)11-16-6-4-5-7-19(16)22)20(27)12-28-21-24-23-15(3)26(21)17-8-9-17/h4-7,10,17H,8-9,11-12H2,1-3H3
InChIKeyVQQKSXLSJRSNRY-UHFFFAOYSA-N
XLogP5.02
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 4822078
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8723164
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112776413
N-[(2-chlorophenyl)methyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7042759
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 16560381
1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3411067
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2641515
1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 4538867
2-[[4-cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2409579
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 8722976
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 52889085
2-[[5-[(2-chlorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392102

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 8723248) is 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(C)n2C2CC2)c(C)n1Cc1ccccc1Cl.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is VQQKSXLSJRSNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-13-10-18(14(2)25(13)11-16-6-4-5-7-19(16)22)20(27)12-28-21-24-23-15(3)26(21)17-8-9-17/h4-7,10,17H,8-9,11-12H2,1-3H3.
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 414.96 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 8723248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).