2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

C16H15ClN4OS — CID 31120453

IUPAC2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c(C)[nH]1
InChIInChI=1S/C16H15ClN4OS/c1-9-7-13(10(2)18-9)14(22)8-23-16-19-15(20-21-16)11-3-5-12(17)6-4-11/h3-7,18H,8H2,1-2H3,(H,19,20,21)
InChIKeyYBAFYNIVXHIXTP-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.05
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 31120453) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID31120453
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c(C)[nH]1
InChIInChI=1S/C16H15ClN4OS/c1-9-7-13(10(2)18-9)14(22)8-23-16-19-15(20-21-16)11-3-5-12(17)6-4-11/h3-7,18H,8H2,1-2H3,(H,19,20,21)
InChIKeyYBAFYNIVXHIXTP-UHFFFAOYSA-N
XLogP4.05
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786851
1-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818279
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4026430
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24623122
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31069358
1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2743443
N-carbamoyl-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35971023
1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 772030
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 1296701
N-(5-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979106
N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35989116
5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 47152499

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 31120453) is 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c(C)[nH]1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is YBAFYNIVXHIXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c1-9-7-13(10(2)18-9)14(22)8-23-16-19-15(20-21-16)11-3-5-12(17)6-4-11/h3-7,18H,8H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 346.84 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 31120453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).