7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one

C19H16N4O2S — CID 7723371

IUPAC7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESCCc1ccc2c(CSc3n[nH]c(-c4ccncc4)n3)cc(=O)oc2c1
InChIInChI=1S/C19H16N4O2S/c1-2-12-3-4-15-14(10-17(24)25-16(15)9-12)11-26-19-21-18(22-23-19)13-5-7-20-8-6-13/h3-10H,2,11H2,1H3,(H,21,22,23)
InChIKeyBFPIRFRYGVGYFD-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.83
Rot. Bonds5

About 7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one

7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (PubChem CID 7723371) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
PubChem CID7723371
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESCCc1ccc2c(CSc3n[nH]c(-c4ccncc4)n3)cc(=O)oc2c1
InChIInChI=1S/C19H16N4O2S/c1-2-12-3-4-15-14(10-17(24)25-16(15)9-12)11-26-19-21-18(22-23-19)13-5-7-20-8-6-13/h3-10H,2,11H2,1H3,(H,21,22,23)
InChIKeyBFPIRFRYGVGYFD-UHFFFAOYSA-N
XLogP3.83
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-ethyl-4-[(5-pyridin-4-yl-1H-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

1-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 4823316
7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 42120768
1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7818101
7-ethyl-4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 71900140
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 2628634
2-[4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 6539727
4-[3-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 2223773
7-methyl-4-(pyridin-4-ylsulfanylmethyl)chromen-2-one
CID 154750047
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7722874
4-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-ethylchromen-2-one
CID 7989534
6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7398486
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (CID 7723371) is 7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is CCc1ccc2c(CSc3n[nH]c(-c4ccncc4)n3)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is BFPIRFRYGVGYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-2-12-3-4-15-14(10-17(24)25-16(15)9-12)11-26-19-21-18(22-23-19)13-5-7-20-8-6-13/h3-10H,2,11H2,1H3,(H,21,22,23).
What are the key properties of 7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 364.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 7723371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).