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

C19H13ClFN3O2S — CID 7398486

IUPAC6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3n[nH]c(-c4ccccc4F)n3)c2cc1Cl
InChIInChI=1S/C19H13ClFN3O2S/c1-10-6-16-13(8-14(10)20)11(7-17(25)26-16)9-27-19-22-18(23-24-19)12-4-2-3-5-15(12)21/h2-8H,9H2,1H3,(H,22,23,24)
InChIKeyVJPIOBAYMJYUEX-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.97
Rot. Bonds4

About 6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 7398486) has the molecular formula C19H13ClFN3O2S and a molecular weight of 401.85 g/mol. Its IUPAC name is 6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
PubChem CID7398486
Molecular FormulaC19H13ClFN3O2S
Molecular Weight401.85 g/mol
Exact Mass401.04
IUPAC Name6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3n[nH]c(-c4ccccc4F)n3)c2cc1Cl
InChIInChI=1S/C19H13ClFN3O2S/c1-10-6-16-13(8-14(10)20)11(7-17(25)26-16)9-27-19-22-18(23-24-19)12-4-2-3-5-15(12)21/h2-8H,9H2,1H3,(H,22,23,24)
InChIKeyVJPIOBAYMJYUEX-UHFFFAOYSA-N
XLogP4.97
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 7398560
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135486528
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7818101
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 135476403
6-chloro-7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
CID 7558337
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
5-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
CID 20939168
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 30194935
6-chloro-7-methyl-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41424832

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 7398486) is 6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CSc3n[nH]c(-c4ccccc4F)n3)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is VJPIOBAYMJYUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O2S/c1-10-6-16-13(8-14(10)20)11(7-17(25)26-16)9-27-19-22-18(23-24-19)12-4-2-3-5-15(12)21/h2-8H,9H2,1H3,(H,22,23,24).
What are the key properties of 6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 401.85 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 7398486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).