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

C16H13ClN4OS — CID 736264

IUPAC1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccncc1
InChIInChI=1S/C16H13ClN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-10-14(22)11-2-4-13(17)5-3-11/h2-9H,10H2,1H3
InChIKeyLDWGYAHJXWYJSA-UHFFFAOYSA-N
MW344.83 g/mol
LogP3.51
Rot. Bonds5

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

1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 736264) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID736264
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccncc1
InChIInChI=1S/C16H13ClN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-10-14(22)11-2-4-13(17)5-3-11/h2-9H,10H2,1H3
InChIKeyLDWGYAHJXWYJSA-UHFFFAOYSA-N
XLogP3.51
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
1-(2,4-Dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 2081257
3-(2-benzoyl-1H-imidazol-1-yl)-6-chloropyridazine
CID 6401181
2-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]benzamide
CID 9262805
1-[2-(3,4-Dichloro-phenyl)-2-oxo-ethyl]-4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-pyridinium
CID 12005514
1-Phenyl-2-(5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 648322
1-(4-ethylphenyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 715374
N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1455166
2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2133315
2-[(4-ethyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-1-phenylethanone
CID 2139589
1-(4-isopropylphenyl)-2-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 715448
1-Phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 977187

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 736264) is 1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccncc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LDWGYAHJXWYJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c1-21-15(12-6-8-18-9-7-12)19-20-16(21)23-10-14(22)11-2-4-13(17)5-3-11/h2-9H,10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 344.83 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 736264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).