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

C9H7F4N5 — CID 72714709

IUPAC3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(C(F)(F)F)ccc2F)n[nH]1
InChIInChI=1S/C9H7F4N5/c10-5-2-1-4(9(11,12)13)3-6(5)15-8-16-7(14)17-18-8/h1-3H,(H4,14,15,16,17,18)
InChIKeyLJBJBRFZBRAGTH-UHFFFAOYSA-N
MW261.18 g/mol
LogP2.29
Rot. Bonds2

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

3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 72714709) has the molecular formula C9H7F4N5 and a molecular weight of 261.18 g/mol. Its IUPAC name is 3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID72714709
Molecular FormulaC9H7F4N5
Molecular Weight261.18 g/mol
Exact Mass261.06
IUPAC Name3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(C(F)(F)F)ccc2F)n[nH]1
InChIInChI=1S/C9H7F4N5/c10-5-2-1-4(9(11,12)13)3-6(5)15-8-16-7(14)17-18-8/h1-3H,(H4,14,15,16,17,18)
InChIKeyLJBJBRFZBRAGTH-UHFFFAOYSA-N
XLogP2.29
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 129132072
3-N-(4-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 66490179
3-N-[3-fluoro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632506
2-ethyl-4-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80940771
3-N-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632483
3-N-(2,5-dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 100786207
4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63037884
3-N-(2-iodophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 130161049
3-amino-4-[2-fluoro-5-(trifluoromethyl)anilino]benzonitrile
CID 63035963
N-[2-fluoro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79503705
3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 72715650
4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-difluorobenzonitrile
CID 72714892

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 72714709) is 3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(C(F)(F)F)ccc2F)n[nH]1.
What is the InChIKey of 3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is LJBJBRFZBRAGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N5/c10-5-2-1-4(9(11,12)13)3-6(5)15-8-16-7(14)17-18-8/h1-3H,(H4,14,15,16,17,18).
What are the key properties of 3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 261.18 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 72714709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).