4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one

C19H14FN3O3S — CID 7770422

IUPAC4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3n[nH]c(-c4ccccc4F)n3)cc(=O)oc2c1
InChIInChI=1S/C19H14FN3O3S/c1-25-12-6-7-13-11(8-17(24)26-16(13)9-12)10-27-19-21-18(22-23-19)14-4-2-3-5-15(14)20/h2-9H,10H2,1H3,(H,21,22,23)
InChIKeyMRWXDCKTVUOQTF-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.02
Rot. Bonds5

About 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one

4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 7770422) has the molecular formula C19H14FN3O3S and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID7770422
Molecular FormulaC19H14FN3O3S
Molecular Weight383.40 g/mol
Exact Mass383.07
IUPAC Name4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3n[nH]c(-c4ccccc4F)n3)cc(=O)oc2c1
InChIInChI=1S/C19H14FN3O3S/c1-25-12-6-7-13-11(8-17(24)26-16(13)9-12)10-27-19-21-18(22-23-19)14-4-2-3-5-15(14)20/h2-9H,10H2,1H3,(H,21,22,23)
InChIKeyMRWXDCKTVUOQTF-UHFFFAOYSA-N
XLogP4.02
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-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 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one (CID 7770422) is 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSc3n[nH]c(-c4ccccc4F)n3)cc(=O)oc2c1.
What is the InChIKey of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is MRWXDCKTVUOQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3S/c1-25-12-6-7-13-11(8-17(24)26-16(13)9-12)10-27-19-21-18(22-23-19)14-4-2-3-5-15(14)20/h2-9H,10H2,1H3,(H,21,22,23).
What are the key properties of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 383.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 7770422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).