2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile

C11H7F3N4 — CID 4913251

IUPAC2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESN#CCc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C11H7F3N4/c12-11(13,14)8-3-1-7(2-4-8)10-16-9(5-6-15)17-18-10/h1-4H,5H2,(H,16,17,18)
InChIKeyBBHMKDTZUOFHFA-UHFFFAOYSA-N
MW252.20 g/mol
LogP2.56
Rot. Bonds2

About 2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile

2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile (PubChem CID 4913251) has the molecular formula C11H7F3N4 and a molecular weight of 252.20 g/mol. Its IUPAC name is 2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile
PubChem CID4913251
Molecular FormulaC11H7F3N4
Molecular Weight252.20 g/mol
Exact Mass252.06
IUPAC Name2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESN#CCc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C11H7F3N4/c12-11(13,14)8-3-1-7(2-4-8)10-16-9(5-6-15)17-18-10/h1-4H,5H2,(H,16,17,18)
InChIKeyBBHMKDTZUOFHFA-UHFFFAOYSA-N
XLogP2.56
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
3,5-Diphenyl-1H-1,2,4-triazole
CID 16260
5-(4-fluorophenyl)-4H-1,2,4-triazol-3-amine
CID 652295
3-methyl-5-phenyl-1H-1,2,4-triazole
CID 594381
5-benzyl-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 2147143
3-Phenyl-5-p-tolyl-S-triazole
CID 134528
5-(4-butylphenyl)-1H-1,2,4-triazol-3-amine
CID 2282389
3-(methylthio)-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 2743576
5-(Heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole
CID 10903073
5-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 747058
5-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 684580
5-Chloro-3-phenyl-1H-1,2,4-triazole
CID 11229128

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile (CID 4913251) is 2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile is N#CCc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1.
What is the InChIKey of 2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile?
The InChIKey is BBHMKDTZUOFHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4/c12-11(13,14)8-3-1-7(2-4-8)10-16-9(5-6-15)17-18-10/h1-4H,5H2,(H,16,17,18).
What are the key properties of 2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile?
2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile has a molecular weight of 252.20 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile is sourced from PubChem (CID 4913251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).