4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide

C13H8F4N6O2S — CID 121135423

IUPAC4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-n2cncn2)ncn1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H8F4N6O2S/c14-10-2-1-8(3-9(10)13(15,16)17)26(24,25)22-11-4-12(20-6-19-11)23-7-18-5-21-23/h1-7H,(H,19,20,22)
InChIKeyOIXMOBMHWZNHCO-UHFFFAOYSA-N
MW388.31 g/mol
LogP2.02
Rot. Bonds4

About 4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide

4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 121135423) has the molecular formula C13H8F4N6O2S and a molecular weight of 388.31 g/mol. Its IUPAC name is 4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID121135423
Molecular FormulaC13H8F4N6O2S
Molecular Weight388.31 g/mol
Exact Mass388.04
IUPAC Name4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(-n2cncn2)ncn1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H8F4N6O2S/c14-10-2-1-8(3-9(10)13(15,16)17)26(24,25)22-11-4-12(20-6-19-11)23-7-18-5-21-23/h1-7H,(H,19,20,22)
InChIKeyOIXMOBMHWZNHCO-UHFFFAOYSA-N
XLogP2.02
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 121135441
4-propyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
CID 121135484
N-(6-ethoxypyrimidin-4-yl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 71795788
4-fluoro-N-(6-pyrazol-1-ylpyrimidin-4-yl)benzenesulfonamide
CID 121135011
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810832
2,4-dichloro-5-methyl-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
CID 121135483
5-bromo-2-methoxy-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]benzenesulfonamide
CID 121135452
N-(6-pyrazol-1-ylpyrimidin-4-yl)naphthalene-2-sulfonamide
CID 121135030
1-(3-methylphenyl)-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]methanesulfonamide
CID 121135495
N-(4-chloro-2-fluorophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585547
N-(3,5-dimethoxyphenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 51125858
N-(6-pyrazol-1-ylpyrimidin-4-yl)pyridine-3-sulfonamide
CID 121135032

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 121135423) is 4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(-n2cncn2)ncn1)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OIXMOBMHWZNHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N6O2S/c14-10-2-1-8(3-9(10)13(15,16)17)26(24,25)22-11-4-12(20-6-19-11)23-7-18-5-21-23/h1-7H,(H,19,20,22).
What are the key properties of 4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 388.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 121135423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).