3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C16H13F4N5O2S — CID 118625249

IUPAC3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H13F4N5O2S/c1-28(26,27)10-4-2-8(3-5-10)13-11(16(18,19)20)6-9(7-12(13)17)22-15-23-14(21)24-25-15/h2-7H,1H3,(H4,21,22,23,24,25)
InChIKeyKRZVNTZRHGWAPR-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.36
Rot. Bonds4

About 3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118625249) has the molecular formula C16H13F4N5O2S and a molecular weight of 415.37 g/mol. Its IUPAC name is 3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118625249
Molecular FormulaC16H13F4N5O2S
Molecular Weight415.37 g/mol
Exact Mass415.07
IUPAC Name3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C16H13F4N5O2S/c1-28(26,27)10-4-2-8(3-5-10)13-11(16(18,19)20)6-9(7-12(13)17)22-15-23-14(21)24-25-15/h2-7H,1H3,(H4,21,22,23,24,25)
InChIKeyKRZVNTZRHGWAPR-UHFFFAOYSA-N
XLogP3.36
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118625249) is 3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is CS(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is KRZVNTZRHGWAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O2S/c1-28(26,27)10-4-2-8(3-5-10)13-11(16(18,19)20)6-9(7-12(13)17)22-15-23-14(21)24-25-15/h2-7H,1H3,(H4,21,22,23,24,25).
What are the key properties of 3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 415.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-fluoro-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118625249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).