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

C10H10F3N5O — CID 573278

IUPAC3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccccc2OC(F)(F)F)n[nH]1
InChIInChI=1S/C10H10F3N5O/c11-10(12,13)19-7-4-2-1-3-6(7)5-15-9-16-8(14)17-18-9/h1-4H,5H2,(H4,14,15,16,17,18)
InChIKeyNYPSMKOQQVABMP-UHFFFAOYSA-N
MW273.22 g/mol
LogP1.90
Rot. Bonds4

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

3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 573278) has the molecular formula C10H10F3N5O and a molecular weight of 273.22 g/mol. Its IUPAC name is 3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID573278
Molecular FormulaC10H10F3N5O
Molecular Weight273.22 g/mol
Exact Mass273.08
IUPAC Name3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCc2ccccc2OC(F)(F)F)n[nH]1
InChIInChI=1S/C10H10F3N5O/c11-10(12,13)19-7-4-2-1-3-6(7)5-15-9-16-8(14)17-18-9/h1-4H,5H2,(H4,14,15,16,17,18)
InChIKeyNYPSMKOQQVABMP-UHFFFAOYSA-N
XLogP1.90
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine (CID 573278) is 3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCc2ccccc2OC(F)(F)F)n[nH]1.
What is the InChIKey of 3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is NYPSMKOQQVABMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O/c11-10(12,13)19-7-4-2-1-3-6(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-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 273.22 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 573278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).