7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one

C19H14ClN3O3S — CID 10023892

IUPAC7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3n[nH]c(=S)n3-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C19H14ClN3O3S/c1-11-8-18(24)26-16-9-14(6-7-15(11)16)25-10-17-21-22-19(27)23(17)13-4-2-12(20)3-5-13/h2-9H,10H2,1H3,(H,22,27)
InChIKeyNPEJECYXYZGWIQ-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.58
Rot. Bonds4

About 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one

7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one (PubChem CID 10023892) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one
PubChem CID10023892
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3n[nH]c(=S)n3-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C19H14ClN3O3S/c1-11-8-18(24)26-16-9-14(6-7-15(11)16)25-10-17-21-22-19(27)23(17)13-4-2-12(20)3-5-13/h2-9H,10H2,1H3,(H,22,27)
InChIKeyNPEJECYXYZGWIQ-UHFFFAOYSA-N
XLogP4.58
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one (CID 10023892) is 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCc3n[nH]c(=S)n3-c3ccc(Cl)cc3)ccc12.
What is the InChIKey of 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is NPEJECYXYZGWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c1-11-8-18(24)26-16-9-14(6-7-15(11)16)25-10-17-21-22-19(27)23(17)13-4-2-12(20)3-5-13/h2-9H,10H2,1H3,(H,22,27).
What are the key properties of 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one?
7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 399.86 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 10023892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).