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

C10H5F3N4 — CID 70564838

IUPAC3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F3N4/c11-10(12,13)8-2-6(4-14)1-7(3-8)9-15-5-16-17-9/h1-3,5H,(H,15,16,17)
InChIKeyHYEXMXFPVXUTBS-UHFFFAOYSA-N
MW238.17 g/mol
LogP2.36
Rot. Bonds1

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

3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 70564838) has the molecular formula C10H5F3N4 and a molecular weight of 238.17 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID70564838
Molecular FormulaC10H5F3N4
Molecular Weight238.17 g/mol
Exact Mass238.05
IUPAC Name3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F3N4/c11-10(12,13)8-2-6(4-14)1-7(3-8)9-15-5-16-17-9/h1-3,5H,(H,15,16,17)
InChIKeyHYEXMXFPVXUTBS-UHFFFAOYSA-N
XLogP2.36
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-1,2,4-Triazole, 5-phenyl-
CID 18786
5-(Heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole
CID 10903073
2-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]acetonitrile
CID 4913251
3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-amine
CID 3307373
4-(5-amino-4H-1,2,4-triazol-3-yl)benzonitrile
CID 10487761
5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
CID 10823208
3-Phenyl-4H-(1,2,4)triazole, hydrochloride
CID 45048587
3-(1H-1,2,4-triazol-5-yl)benzonitrile
CID 53532523
[3-(4H-1,2,4-triazol-3-yl)phenyl]methanamine
CID 54593596
3-phenyl-5-(trifluoromethyl)-1H-1,2,4-Triazole
CID 14000732
3-[3-(Trifluoromethyl)phenyl]-5-methyl-1H-1,2,4-triazole
CID 43166863
3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazole
CID 53443352

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile (CID 70564838) is 3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(-c2ncn[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is HYEXMXFPVXUTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N4/c11-10(12,13)8-2-6(4-14)1-7(3-8)9-15-5-16-17-9/h1-3,5H,(H,15,16,17).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile?
3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 238.17 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70564838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).