2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one

C14H13FN4OS — CID 22580244

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one
SMILESCCc1nc(SCc2cc(=O)c3cccc(F)c3[nH]2)n[nH]1
InChIInChI=1S/C14H13FN4OS/c1-2-12-17-14(19-18-12)21-7-8-6-11(20)9-4-3-5-10(15)13(9)16-8/h3-6H,2,7H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyKXOMOSFOPXSBLK-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.64
Rot. Bonds4

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one (PubChem CID 22580244) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one
PubChem CID22580244
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one
SMILESCCc1nc(SCc2cc(=O)c3cccc(F)c3[nH]2)n[nH]1
InChIInChI=1S/C14H13FN4OS/c1-2-12-17-14(19-18-12)21-7-8-6-11(20)9-4-3-5-10(15)13(9)16-8/h3-6H,2,7H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyKXOMOSFOPXSBLK-UHFFFAOYSA-N
XLogP2.64
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one (CID 22580244) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one is CCc1nc(SCc2cc(=O)c3cccc(F)c3[nH]2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one?
The InChIKey is KXOMOSFOPXSBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c1-2-12-17-14(19-18-12)21-7-8-6-11(20)9-4-3-5-10(15)13(9)16-8/h3-6H,2,7H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one has a molecular weight of 304.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-8-fluoro-1H-quinolin-4-one is sourced from PubChem (CID 22580244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).