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

C16H14ClN3O3S — CID 1165895

IUPAC1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnc(-c2ccco2)n1C
InChIInChI=1S/C16H14ClN3O3S/c1-20-15(14-4-3-7-23-14)18-19-16(20)24-9-12(21)11-8-10(17)5-6-13(11)22-2/h3-8H,9H2,1-2H3
InChIKeyNQKXZQGLINIFPA-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.71
Rot. Bonds6

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

1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1165895) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1165895
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(Cl)cc1C(=O)CSc1nnc(-c2ccco2)n1C
InChIInChI=1S/C16H14ClN3O3S/c1-20-15(14-4-3-7-23-14)18-19-16(20)24-9-12(21)11-8-10(17)5-6-13(11)22-2/h3-8H,9H2,1-2H3
InChIKeyNQKXZQGLINIFPA-UHFFFAOYSA-N
XLogP3.71
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1165895) is 1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(Cl)cc1C(=O)CSc1nnc(-c2ccco2)n1C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is NQKXZQGLINIFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-20-15(14-4-3-7-23-14)18-19-16(20)24-9-12(21)11-8-10(17)5-6-13(11)22-2/h3-8H,9H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 363.83 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1165895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).