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

C14H10ClN3O2S — CID 715343

IUPAC1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN3O2S/c15-10-5-3-9(4-6-10)11(19)8-21-14-16-13(17-18-14)12-2-1-7-20-12/h1-7H,8H2,(H,16,17,18)
InChIKeySYUJGOWWFRBILM-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.69
Rot. Bonds5

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

1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 715343) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID715343
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Name1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccco2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN3O2S/c15-10-5-3-9(4-6-10)11(19)8-21-14-16-13(17-18-14)12-2-1-7-20-12/h1-7H,8H2,(H,16,17,18)
InChIKeySYUJGOWWFRBILM-UHFFFAOYSA-N
XLogP3.69
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 715343) is 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccco2)n1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is SYUJGOWWFRBILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c15-10-5-3-9(4-6-10)11(19)8-21-14-16-13(17-18-14)12-2-1-7-20-12/h1-7H,8H2,(H,16,17,18).
What are the key properties of 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 319.77 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 715343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).