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

C13H11FN4OS — CID 22580252

IUPAC6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one
SMILESCc1nc(SCc2cc(=O)c3cc(F)ccc3[nH]2)n[nH]1
InChIInChI=1S/C13H11FN4OS/c1-7-15-13(18-17-7)20-6-9-5-12(19)10-4-8(14)2-3-11(10)16-9/h2-5H,6H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyMPLCRCCEMPVHGK-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.39
Rot. Bonds3

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

6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one (PubChem CID 22580252) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is 6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one
PubChem CID22580252
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one
SMILESCc1nc(SCc2cc(=O)c3cc(F)ccc3[nH]2)n[nH]1
InChIInChI=1S/C13H11FN4OS/c1-7-15-13(18-17-7)20-6-9-5-12(19)10-4-8(14)2-3-11(10)16-9/h2-5H,6H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyMPLCRCCEMPVHGK-UHFFFAOYSA-N
XLogP2.39
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one?
The IUPAC name of 6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one (CID 22580252) is 6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one?
The canonical SMILES for 6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one is Cc1nc(SCc2cc(=O)c3cc(F)ccc3[nH]2)n[nH]1.
What is the InChIKey of 6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one?
The InChIKey is MPLCRCCEMPVHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS/c1-7-15-13(18-17-7)20-6-9-5-12(19)10-4-8(14)2-3-11(10)16-9/h2-5H,6H2,1H3,(H,16,19)(H,15,17,18).
What are the key properties of 6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one?
6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one has a molecular weight of 290.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinolin-4-one is sourced from PubChem (CID 22580252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).