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

C10H10F3N5 — CID 66274945

IUPAC3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C10H10F3N5/c11-10(12,13)7-4-2-1-3-6(7)5-15-9-16-8(14)17-18-9/h1-4H,5H2,(H4,14,15,16,17,18)
InChIKeyQFLDQMXVVOUBBS-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.02
Rot. Bonds3

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

3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66274945) has the molecular formula C10H10F3N5 and a molecular weight of 257.22 g/mol. Its IUPAC name is 3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID66274945
Molecular FormulaC10H10F3N5
Molecular Weight257.22 g/mol
Exact Mass257.09
IUPAC Name3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C10H10F3N5/c11-10(12,13)7-4-2-1-3-6(7)5-15-9-16-8(14)17-18-9/h1-4H,5H2,(H4,14,15,16,17,18)
InChIKeyQFLDQMXVVOUBBS-UHFFFAOYSA-N
XLogP2.02
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(trifluoromethyl)phenyl]methyl]-2H-tetrazol-5-amine
CID 4726734
2-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 116795864
3,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-4-amine
CID 43547425
3-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66275361
6-hydrazinyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80905114
3-N-[[2-(3,5-dimethoxyphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 155561208
3-N-(2-methyl-2-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine
CID 66275612
5-bromo-4-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 80825700
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279
3-amino-6-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonitrile
CID 103468304
2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carbothioamide
CID 107547347
2,5-dichloro-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 79632925

Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 66274945) is 3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2ccccc2C(F)(F)F)n[nH]1.
What is the InChIKey of 3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is QFLDQMXVVOUBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5/c11-10(12,13)7-4-2-1-3-6(7)5-15-9-16-8(14)17-18-9/h1-4H,5H2,(H4,14,15,16,17,18).
What are the key properties of 3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 257.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66274945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).