2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile

C10H6F3N5 — CID 19867073

IUPAC2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-n2cnnc2)cc(C(F)(F)F)c1N
InChIInChI=1S/C10H6F3N5/c11-10(12,13)8-2-7(18-4-16-17-5-18)1-6(3-14)9(8)15/h1-2,4-5H,15H2
InChIKeyLFXHJCAHRIZGOB-UHFFFAOYSA-N
MW253.19 g/mol
LogP1.74
Rot. Bonds1

About 2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile

2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 19867073) has the molecular formula C10H6F3N5 and a molecular weight of 253.19 g/mol. Its IUPAC name is 2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID19867073
Molecular FormulaC10H6F3N5
Molecular Weight253.19 g/mol
Exact Mass253.06
IUPAC Name2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-n2cnnc2)cc(C(F)(F)F)c1N
InChIInChI=1S/C10H6F3N5/c11-10(12,13)8-2-7(18-4-16-17-5-18)1-6(3-14)9(8)15/h1-2,4-5H,15H2
InChIKeyLFXHJCAHRIZGOB-UHFFFAOYSA-N
XLogP1.74
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)phenyl]prop-2-enoate
CID 19867091
5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103098905
4-(3-iodopyrazol-1-yl)-2-(trifluoromethyl)benzonitrile
CID 90241739
2-amino-4-chloro-3-methyl-5-(trifluoromethyl)benzonitrile;ethane
CID 166534954
1-[4-cyano-3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonitrile
CID 62949944
2-amino-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 59320654
2-(diethylamino)-5-(1,2,4-triazol-4-yl)benzonitrile
CID 91677342
3-amino-1-(2-amino-6-fluorophenyl)-2-oxo-6-(trifluoromethyl)pyridine-4-carbonitrile
CID 167009125
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
CID 16756856
4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 107451687
4-[4-(1-aminoethyl)-5-methyltriazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 65484565
5-bromo-2-(trifluoromethyl)benzonitrile
CID 50998133

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile (CID 19867073) is 2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile is N#Cc1cc(-n2cnnc2)cc(C(F)(F)F)c1N.
What is the InChIKey of 2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is LFXHJCAHRIZGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N5/c11-10(12,13)8-2-7(18-4-16-17-5-18)1-6(3-14)9(8)15/h1-2,4-5H,15H2.
What are the key properties of 2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile?
2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 253.19 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,2,4-triazol-4-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 19867073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).