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

C15H12ClN3O2S — CID 857555

IUPAC1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccco1
InChIInChI=1S/C15H12ClN3O2S/c1-19-14(13-3-2-8-21-13)17-18-15(19)22-9-12(20)10-4-6-11(16)7-5-10/h2-8H,9H2,1H3
InChIKeyRINUZSVIUAWWAA-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.70
Rot. Bonds5

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

1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 857555) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID857555
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccco1
InChIInChI=1S/C15H12ClN3O2S/c1-19-14(13-3-2-8-21-13)17-18-15(19)22-9-12(20)10-4-6-11(16)7-5-10/h2-8H,9H2,1H3
InChIKeyRINUZSVIUAWWAA-UHFFFAOYSA-N
XLogP3.70
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 857555) is 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccco1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is RINUZSVIUAWWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-19-14(13-3-2-8-21-13)17-18-15(19)22-9-12(20)10-4-6-11(16)7-5-10/h2-8H,9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 333.80 g/mol, XLogP of 3.70, 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-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 857555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).