3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one

C20H15N3O3S — CID 9422192

IUPAC3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one
SMILESCn1c(SCC(=O)c2cc3ccccc3oc2=O)nnc1-c1ccccc1
InChIInChI=1S/C20H15N3O3S/c1-23-18(13-7-3-2-4-8-13)21-22-20(23)27-12-16(24)15-11-14-9-5-6-10-17(14)26-19(15)25/h2-11H,12H2,1H3
InChIKeyLZXHZGMTZVPVMU-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.56
Rot. Bonds5

About 3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one

3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one (PubChem CID 9422192) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one
PubChem CID9422192
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one
SMILESCn1c(SCC(=O)c2cc3ccccc3oc2=O)nnc1-c1ccccc1
InChIInChI=1S/C20H15N3O3S/c1-23-18(13-7-3-2-4-8-13)21-22-20(23)27-12-16(24)15-11-14-9-5-6-10-17(14)26-19(15)25/h2-11H,12H2,1H3
InChIKeyLZXHZGMTZVPVMU-UHFFFAOYSA-N
XLogP3.56
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.56
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

3-[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]chromen-2-one
CID 9422205
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1262424
3-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]chromen-2-one
CID 3929242
1-(2-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895410
1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27249265
3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
CID 8553851
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17429495
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2659707
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2623192
3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one
CID 9457523
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4237441

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one?
The IUPAC name of 3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one (CID 9422192) is 3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one.
What is the SMILES notation for 3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one?
The canonical SMILES for 3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one is Cn1c(SCC(=O)c2cc3ccccc3oc2=O)nnc1-c1ccccc1.
What is the InChIKey of 3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one?
The InChIKey is LZXHZGMTZVPVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-23-18(13-7-3-2-4-8-13)21-22-20(23)27-12-16(24)15-11-14-9-5-6-10-17(14)26-19(15)25/h2-11H,12H2,1H3.
What are the key properties of 3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one?
3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one has a molecular weight of 377.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one is sourced from PubChem (CID 9422192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).