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

C9H8F3N5O2S — CID 90031012

IUPAC1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C9H8F3N5O2S/c10-9(11,12)20(18,19)6-3-1-5(2-4-6)17-8(14)15-7(13)16-17/h1-4H,(H4,13,14,15,16)
InChIKeyPALFMMFABDHECP-UHFFFAOYSA-N
MW307.26 g/mol
LogP0.73
Rot. Bonds2

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

1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 90031012) has the molecular formula C9H8F3N5O2S and a molecular weight of 307.26 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID90031012
Molecular FormulaC9H8F3N5O2S
Molecular Weight307.26 g/mol
Exact Mass307.04
IUPAC Name1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C9H8F3N5O2S/c10-9(11,12)20(18,19)6-3-1-5(2-4-6)17-8(14)15-7(13)16-17/h1-4H,(H4,13,14,15,16)
InChIKeyPALFMMFABDHECP-UHFFFAOYSA-N
XLogP0.73
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine (CID 90031012) is 1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is PALFMMFABDHECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O2S/c10-9(11,12)20(18,19)6-3-1-5(2-4-6)17-8(14)15-7(13)16-17/h1-4H,(H4,13,14,15,16).
What are the key properties of 1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine?
1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 307.26 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfonyl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90031012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).