4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

C20H16FN3O2S — CID 7398560

IUPAC4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3n[nH]c(-c4ccccc4F)n3)cc(=O)oc2c1C
InChIInChI=1S/C20H16FN3O2S/c1-11-7-8-14-13(9-17(25)26-18(14)12(11)2)10-27-20-22-19(23-24-20)15-5-3-4-6-16(15)21/h3-9H,10H2,1-2H3,(H,22,23,24)
InChIKeyKVCDTFOSFXAOIR-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.63
Rot. Bonds4

About 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one

4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (PubChem CID 7398560) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
PubChem CID7398560
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(CSc3n[nH]c(-c4ccccc4F)n3)cc(=O)oc2c1C
InChIInChI=1S/C20H16FN3O2S/c1-11-7-8-14-13(9-17(25)26-18(14)12(11)2)10-27-20-22-19(23-24-20)15-5-3-4-6-16(15)21/h3-9H,10H2,1-2H3,(H,22,23,24)
InChIKeyKVCDTFOSFXAOIR-UHFFFAOYSA-N
XLogP4.63
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one (CID 7398560) is 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(CSc3n[nH]c(-c4ccccc4F)n3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
The InChIKey is KVCDTFOSFXAOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-11-7-8-14-13(9-17(25)26-18(14)12(11)2)10-27-20-22-19(23-24-20)15-5-3-4-6-16(15)21/h3-9H,10H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one?
4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one has a molecular weight of 381.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 7398560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).