7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

C20H17N3O3S — CID 7262981

IUPAC7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCOc1ccc2c(CSc3nncn3-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C20H17N3O3S/c1-13-5-3-4-6-17(13)23-12-21-22-20(23)27-11-14-9-19(24)26-18-10-15(25-2)7-8-16(14)18/h3-10,12H,11H2,1-2H3
InChIKeyHINFHBWKGKBAFF-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.98
Rot. Bonds5

About 7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (PubChem CID 7262981) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
PubChem CID7262981
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCOc1ccc2c(CSc3nncn3-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C20H17N3O3S/c1-13-5-3-4-6-17(13)23-12-21-22-20(23)27-11-14-9-19(24)26-18-10-15(25-2)7-8-16(14)18/h3-10,12H,11H2,1-2H3
InChIKeyHINFHBWKGKBAFF-UHFFFAOYSA-N
XLogP3.98
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-7-methyl-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41424832
4-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815503
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 35056778
N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46574438
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 31854489
7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 31719849
7-hydroxy-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 40550075
7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409
3-(2-methoxy-5-methylphenyl)-2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 3626091
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41424645
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 9025611

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (CID 7262981) is 7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is COc1ccc2c(CSc3nncn3-c3ccccc3C)cc(=O)oc2c1.
What is the InChIKey of 7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is HINFHBWKGKBAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-13-5-3-4-6-17(13)23-12-21-22-20(23)27-11-14-9-19(24)26-18-10-15(25-2)7-8-16(14)18/h3-10,12H,11H2,1-2H3.
What are the key properties of 7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 379.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 7262981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).