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

C9H7F4N5 — CID 90031069

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2cc(C(F)(F)F)ccc2F)n1
InChIInChI=1S/C9H7F4N5/c10-5-2-1-4(9(11,12)13)3-6(5)18-8(15)16-7(14)17-18/h1-3H,(H4,14,15,16,17)
InChIKeyLJTRTXAVNASPFH-UHFFFAOYSA-N
MW261.18 g/mol
LogP1.59
Rot. Bonds1

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 90031069) has the molecular formula C9H7F4N5 and a molecular weight of 261.18 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID90031069
Molecular FormulaC9H7F4N5
Molecular Weight261.18 g/mol
Exact Mass261.06
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2cc(C(F)(F)F)ccc2F)n1
InChIInChI=1S/C9H7F4N5/c10-5-2-1-4(9(11,12)13)3-6(5)18-8(15)16-7(14)17-18/h1-3H,(H4,14,15,16,17)
InChIKeyLJTRTXAVNASPFH-UHFFFAOYSA-N
XLogP1.59
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine (CID 90031069) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2cc(C(F)(F)F)ccc2F)n1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is LJTRTXAVNASPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N5/c10-5-2-1-4(9(11,12)13)3-6(5)18-8(15)16-7(14)17-18/h1-3H,(H4,14,15,16,17).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 261.18 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 90031069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).