4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

C19H15FN4O3S — CID 18224892

IUPAC4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSc3nnc(-c4ccccc4F)n3N)cc(=O)oc12
InChIInChI=1S/C19H15FN4O3S/c1-10-15(25)7-6-12-11(8-16(26)27-17(10)12)9-28-19-23-22-18(24(19)21)13-4-2-3-5-14(13)20/h2-8,25H,9,21H2,1H3
InChIKeyJCBCQXIZCCUZDO-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.21
Rot. Bonds4

About 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one

4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 18224892) has the molecular formula C19H15FN4O3S and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID18224892
Molecular FormulaC19H15FN4O3S
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Name4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CSc3nnc(-c4ccccc4F)n3N)cc(=O)oc12
InChIInChI=1S/C19H15FN4O3S/c1-10-15(25)7-6-12-11(8-16(26)27-17(10)12)9-28-19-23-22-18(24(19)21)13-4-2-3-5-14(13)20/h2-8,25H,9,21H2,1H3
InChIKeyJCBCQXIZCCUZDO-UHFFFAOYSA-N
XLogP3.21
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-((4-amino-5-(2-fluorobenzyl)-4H-1,2,4-triazol-3-ylthio)methyl)-6,7-dihydroxy-2H-chromen-2-one
CID 5684762
triazolothiadiazine, 9K
CID 135750251
4-[(4-Benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 5689808
6-[[4-[(2,4-Dihydroxyphenyl)methylamino]-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-hydroxypyran-2-one
CID 177375947
7-(3-((5-(4-Fluorophenyl)-4h-1,2,4-triazol-3-yl)thio)propoxy)-4-methyl-2h-chromen-2-one
CID 177866688
7-(3-((5-(3-Fluorophenyl)-4h-1,2,4-triazol-3-yl)thio)propoxy)-4-methyl-2h-chromen-2-one
CID 177866689
4-Methyl-7-(3-((5-(4-(trifluoromethyl)phenyl)-4h-1,2,4-triazol-3-yl)thio)propoxy)-2h-chromen-2-one
CID 177866750
4-[[5-(4-Tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 5704436
7-hydroxy-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 5704437
7-hydroxy-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 5704438
7-Hydroxy-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 5996385
4-[(4-Amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 7272635

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one (CID 18224892) is 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CSc3nnc(-c4ccccc4F)n3N)cc(=O)oc12.
What is the InChIKey of 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is JCBCQXIZCCUZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3S/c1-10-15(25)7-6-12-11(8-16(26)27-17(10)12)9-28-19-23-22-18(24(19)21)13-4-2-3-5-14(13)20/h2-8,25H,9,21H2,1H3.
What are the key properties of 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one?
4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 398.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 18224892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).