(3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone

C16H15N3O4S — CID 976363

IUPAC(3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC
InChIInChI=1S/C16H15N3O4S/c1-21-11-7-6-10(9-13(11)22-2)15(20)19-16(24-3)17-14(18-19)12-5-4-8-23-12/h4-9H,1-3H3
InChIKeyUJHCYBGLPMMJDH-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.97
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone

(3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone (PubChem CID 976363) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
PubChem CID976363
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name(3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
SMILESCOc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC
InChIInChI=1S/C16H15N3O4S/c1-21-11-7-6-10(9-13(11)22-2)15(20)19-16(24-3)17-14(18-19)12-5-4-8-23-12/h4-9H,1-3H3
InChIKeyUJHCYBGLPMMJDH-UHFFFAOYSA-N
XLogP2.97
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone (CID 976363) is (3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone is COc1ccc(C(=O)n2nc(-c3ccco3)nc2SC)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone?
The InChIKey is UJHCYBGLPMMJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-21-11-7-6-10(9-13(11)22-2)15(20)19-16(24-3)17-14(18-19)12-5-4-8-23-12/h4-9H,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone?
(3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone has a molecular weight of 345.38 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 976363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).