1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone

C18H17N3O2S — CID 2572920

IUPAC1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nncn1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-13(22)14-8-9-17(23-2)15(10-14)11-24-18-20-19-12-21(18)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3
InChIKeyHDGBNFKGVQTWLR-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.77
Rot. Bonds6

About 1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone

1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 2572920) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID2572920
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1nncn1-c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-13(22)14-8-9-17(23-2)15(10-14)11-24-18-20-19-12-21(18)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3
InChIKeyHDGBNFKGVQTWLR-UHFFFAOYSA-N
XLogP3.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (CID 2572920) is 1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1nncn1-c1ccccc1.
What is the InChIKey of 1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is HDGBNFKGVQTWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-13(22)14-8-9-17(23-2)15(10-14)11-24-18-20-19-12-21(18)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 339.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2572920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).