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

C17H17ClN4OS — CID 31069358

IUPAC2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c(C)[nH]1
InChIInChI=1S/C17H17ClN4OS/c1-10-8-14(11(2)19-10)15(23)9-24-17-21-20-16(22(17)3)12-4-6-13(18)7-5-12/h4-8,19H,9H2,1-3H3
InChIKeyFBLIDOOGSVDZFQ-UHFFFAOYSA-N
MW360.87 g/mol
LogP4.06
Rot. Bonds5

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

2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (PubChem CID 31069358) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
PubChem CID31069358
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c(C)[nH]1
InChIInChI=1S/C17H17ClN4OS/c1-10-8-14(11(2)19-10)15(23)9-24-17-21-20-16(22(17)3)12-4-6-13(18)7-5-12/h4-8,19H,9H2,1-3H3
InChIKeyFBLIDOOGSVDZFQ-UHFFFAOYSA-N
XLogP4.06
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31120875
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24622992
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31118650
1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1151025
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 5097923
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 31120453
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24622991
1-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895410
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7814184
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 3916653
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31118659
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24621769

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone (CID 31069358) is 2-[[5-(4-chlorophenyl)-4-methyl-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)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)c(C)[nH]1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
The InChIKey is FBLIDOOGSVDZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c1-10-8-14(11(2)19-10)15(23)9-24-17-21-20-16(22(17)3)12-4-6-13(18)7-5-12/h4-8,19H,9H2,1-3H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone?
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone has a molecular weight of 360.87 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 31069358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).