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

C15H13N3O3S — CID 977140

IUPAC[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccco2)nc1SC
InChIInChI=1S/C15H13N3O3S/c1-20-11-7-4-3-6-10(11)14(19)18-15(22-2)16-13(17-18)12-8-5-9-21-12/h3-9H,1-2H3
InChIKeyFLJAMCIHLYTQCT-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.96
Rot. Bonds4

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

[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 977140) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID977140
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2ccco2)nc1SC
InChIInChI=1S/C15H13N3O3S/c1-20-11-7-4-3-6-10(11)14(19)18-15(22-2)16-13(17-18)12-8-5-9-21-12/h3-9H,1-2H3
InChIKeyFLJAMCIHLYTQCT-UHFFFAOYSA-N
XLogP2.96
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 977140) is [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(-c2ccco2)nc1SC.
What is the InChIKey of [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is FLJAMCIHLYTQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-20-11-7-4-3-6-10(11)14(19)18-15(22-2)16-13(17-18)12-8-5-9-21-12/h3-9H,1-2H3.
What are the key properties of [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 315.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 977140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).