4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile

C11H9F3N6 — CID 86295213

IUPAC4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCNc1n[nH]c(Nc2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C11H9F3N6/c1-16-9-18-10(20-19-9)17-7-3-2-6(5-15)8(4-7)11(12,13)14/h2-4H,1H3,(H3,16,17,18,19,20)
InChIKeyHCZKMFQMDLGGOV-UHFFFAOYSA-N
MW282.23 g/mol
LogP2.48
Rot. Bonds3

About 4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile

4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 86295213) has the molecular formula C11H9F3N6 and a molecular weight of 282.23 g/mol. Its IUPAC name is 4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID86295213
Molecular FormulaC11H9F3N6
Molecular Weight282.23 g/mol
Exact Mass282.08
IUPAC Name4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCNc1n[nH]c(Nc2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C11H9F3N6/c1-16-9-18-10(20-19-9)17-7-3-2-6(5-15)8(4-7)11(12,13)14/h2-4H,1H3,(H3,16,17,18,19,20)
InChIKeyHCZKMFQMDLGGOV-UHFFFAOYSA-N
XLogP2.48
TPSA89.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320662
4-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 80829212
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-[(6-chloro-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65485739
4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylthiourea
CID 116509070
4-(3-bromoanilino)-2-(trifluoromethyl)benzonitrile
CID 43138526
4-(2-chloro-5-fluoroanilino)-2-(trifluoromethyl)benzonitrile
CID 107528654
4-(3-amino-5-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 115980818
4-(3-ethylanilino)-2-(trifluoromethyl)benzonitrile
CID 43320672
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-[(5-bromo-2-pyridinyl)amino]-2-(trifluoromethyl)benzonitrile
CID 65484365

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 86295213) is 4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile is CNc1n[nH]c(Nc2ccc(C#N)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is HCZKMFQMDLGGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N6/c1-16-9-18-10(20-19-9)17-7-3-2-6(5-15)8(4-7)11(12,13)14/h2-4H,1H3,(H3,16,17,18,19,20).
What are the key properties of 4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 282.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methylamino)-1H-1,2,4-triazol-5-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86295213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).