5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

C9H7F3N4 — CID 3307373

IUPAC5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C9H7F3N4/c10-9(11,12)6-3-1-2-5(4-6)7-14-8(13)16-15-7/h1-4H,(H3,13,14,15,16)
InChIKeyKFQHVPAQPKJTHF-UHFFFAOYSA-N
MW228.18 g/mol
LogP2.07
Rot. Bonds1

About 5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 3307373) has the molecular formula C9H7F3N4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID3307373
Molecular FormulaC9H7F3N4
Molecular Weight228.18 g/mol
Exact Mass228.06
IUPAC Name5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C9H7F3N4/c10-9(11,12)6-3-1-2-5(4-6)7-14-8(13)16-15-7/h1-4H,(H3,13,14,15,16)
InChIKeyKFQHVPAQPKJTHF-UHFFFAOYSA-N
XLogP2.07
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 3307373) is 5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is KFQHVPAQPKJTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4/c10-9(11,12)6-3-1-2-5(4-6)7-14-8(13)16-15-7/h1-4H,(H3,13,14,15,16).
What are the key properties of 5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 228.18 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 3307373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).