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

C15H13N3O2S — CID 1088428

IUPAC[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
SMILESCSc1nc(-c2ccco2)nn1C(=O)c1ccc(C)cc1
InChIInChI=1S/C15H13N3O2S/c1-10-5-7-11(8-6-10)14(19)18-15(21-2)16-13(17-18)12-4-3-9-20-12/h3-9H,1-2H3
InChIKeyQOLOIIDNXILJRE-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.26
Rot. Bonds3

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

[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (PubChem CID 1088428) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
PubChem CID1088428
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
SMILESCSc1nc(-c2ccco2)nn1C(=O)c1ccc(C)cc1
InChIInChI=1S/C15H13N3O2S/c1-10-5-7-11(8-6-10)14(19)18-15(21-2)16-13(17-18)12-4-3-9-20-12/h3-9H,1-2H3
InChIKeyQOLOIIDNXILJRE-UHFFFAOYSA-N
XLogP3.26
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(Furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 977140
3-(2-furyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 746040
3-(furan-2-yl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 938394
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
(2-Chlorophenyl)-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methanone
CID 3586642
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
CID 3586645
3-(2-Furyl)-5-((3-methoxybenzyl)thio)-4-methyl-4H-1,2,4-triazole
CID 662459
4-Ethyl-3-(2-furyl)-5-((3-methoxybenzyl)thio)-4H-1,2,4-triazole
CID 662913
Cinnamyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
CID 1987920
4-Ethyl-3-(2-furyl)-5-((3-(trifluoromethyl)benzyl)thio)-4H-1,2,4-triazole
CID 662426
1-(2-furoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 828537
1-(4-fluorobenzoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-ylamine
CID 828589

Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (CID 1088428) is [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is CSc1nc(-c2ccco2)nn1C(=O)c1ccc(C)cc1.
What is the InChIKey of [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The InChIKey is QOLOIIDNXILJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-10-5-7-11(8-6-10)14(19)18-15(21-2)16-13(17-18)12-4-3-9-20-12/h3-9H,1-2H3.
What are the key properties of [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone has a molecular weight of 299.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 1088428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).