7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one

C13H9F3N4O2 — CID 14819729

IUPAC7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one
SMILESCc1nn(-c2cc3[nH]c(=O)ccc3cc2F)c(=O)n1C(F)F
InChIInChI=1S/C13H9F3N4O2/c1-6-18-20(13(22)19(6)12(15)16)10-5-9-7(4-8(10)14)2-3-11(21)17-9/h2-5,12H,1H3,(H,17,21)
InChIKeyBKJMVLVQOCQSAS-UHFFFAOYSA-N
MW310.24 g/mol
LogP1.72
Rot. Bonds2

About 7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one

7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one (PubChem CID 14819729) has the molecular formula C13H9F3N4O2 and a molecular weight of 310.24 g/mol. Its IUPAC name is 7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one
PubChem CID14819729
Molecular FormulaC13H9F3N4O2
Molecular Weight310.24 g/mol
Exact Mass310.07
IUPAC Name7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one
SMILESCc1nn(-c2cc3[nH]c(=O)ccc3cc2F)c(=O)n1C(F)F
InChIInChI=1S/C13H9F3N4O2/c1-6-18-20(13(22)19(6)12(15)16)10-5-9-7(4-8(10)14)2-3-11(21)17-9/h2-5,12H,1H3,(H,17,21)
InChIKeyBKJMVLVQOCQSAS-UHFFFAOYSA-N
XLogP1.72
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one?
The IUPAC name of 7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one (CID 14819729) is 7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one is Cc1nn(-c2cc3[nH]c(=O)ccc3cc2F)c(=O)n1C(F)F.
What is the InChIKey of 7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one?
The InChIKey is BKJMVLVQOCQSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2/c1-6-18-20(13(22)19(6)12(15)16)10-5-9-7(4-8(10)14)2-3-11(21)17-9/h2-5,12H,1H3,(H,17,21).
What are the key properties of 7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one?
7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one has a molecular weight of 310.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 14819729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).