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

C19H15N3O2S — CID 2663080

IUPAC7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESCc1ccc2c(CSc3nncn3-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C19H15N3O2S/c1-13-7-8-16-14(10-18(23)24-17(16)9-13)11-25-19-21-20-12-22(19)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
InChIKeyTZROTSPTUOOKKQ-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.97
Rot. Bonds4

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

7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (PubChem CID 2663080) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
PubChem CID2663080
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESCc1ccc2c(CSc3nncn3-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C19H15N3O2S/c1-13-7-8-16-14(10-18(23)24-17(16)9-13)11-25-19-21-20-12-22(19)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
InChIKeyTZROTSPTUOOKKQ-UHFFFAOYSA-N
XLogP3.97
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409
7-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7262981
7-methyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16511396
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
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 31854489
N-[3-[3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46574438
7-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]chromen-2-one
CID 2107287
7-methyl-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
CID 154750047
6-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 155815431
3-benzyl-2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]quinazolin-4-one
CID 5033837
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (CID 2663080) is 7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is Cc1ccc2c(CSc3nncn3-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is TZROTSPTUOOKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-13-7-8-16-14(10-18(23)24-17(16)9-13)11-25-19-21-20-12-22(19)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3.
What are the key properties of 7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 349.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 2663080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).