3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine

C9H10F3N5O2S — CID 90031365

IUPAC3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2ccc(S(=O)(=O)C(F)(F)F)cc2)NN1
InChIInChI=1S/C9H10F3N5O2S/c10-9(11,12)20(18,19)6-3-1-5(2-4-6)8(14)15-7(13)16-17-8/h1-4,17H,14H2,(H3,13,15,16)
InChIKeyJWHKZDYWGYHTLR-UHFFFAOYSA-N
MW309.27 g/mol
LogP-0.53
Rot. Bonds2

About 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine

3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine (PubChem CID 90031365) has the molecular formula C9H10F3N5O2S and a molecular weight of 309.27 g/mol. Its IUPAC name is 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
PubChem CID90031365
Molecular FormulaC9H10F3N5O2S
Molecular Weight309.27 g/mol
Exact Mass309.05
IUPAC Name3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2ccc(S(=O)(=O)C(F)(F)F)cc2)NN1
InChIInChI=1S/C9H10F3N5O2S/c10-9(11,12)20(18,19)6-3-1-5(2-4-6)8(14)15-7(13)16-17-8/h1-4,17H,14H2,(H3,13,15,16)
InChIKeyJWHKZDYWGYHTLR-UHFFFAOYSA-N
XLogP-0.53
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine (CID 90031365) is 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine is NC1=NC(N)(c2ccc(S(=O)(=O)C(F)(F)F)cc2)NN1.
What is the InChIKey of 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The InChIKey is JWHKZDYWGYHTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O2S/c10-9(11,12)20(18,19)6-3-1-5(2-4-6)8(14)15-7(13)16-17-8/h1-4,17H,14H2,(H3,13,15,16).
What are the key properties of 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine has a molecular weight of 309.27 g/mol, XLogP of -0.53, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethylsulfonyl)phenyl]-1,2-dihydro-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90031365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).