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

C15H10N4 — CID 61352383

IUPAC4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C15H10N4/c16-10-11-6-8-13(9-7-11)15-17-14(18-19-15)12-4-2-1-3-5-12/h1-9H,(H,17,18,19)
InChIKeyFGTMKGOUKQVCFP-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.01
Rot. Bonds2

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

4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile (PubChem CID 61352383) has the molecular formula C15H10N4 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile
PubChem CID61352383
Molecular FormulaC15H10N4
Molecular Weight246.27 g/mol
Exact Mass246.09
IUPAC Name4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C15H10N4/c16-10-11-6-8-13(9-7-11)15-17-14(18-19-15)12-4-2-1-3-5-12/h1-9H,(H,17,18,19)
InChIKeyFGTMKGOUKQVCFP-UHFFFAOYSA-N
XLogP3.01
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 4570745
3,5-diphenyl-1H-1,2,4-triazole;2H-triazole
CID 175519989
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 44542251
4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
CID 134317916
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile
CID 118879324
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 139525696
6-(5-phenyl-1H-1,2,4-triazol-3-yl)quinoxaline
CID 62873862

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile?
The IUPAC name of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile (CID 61352383) is 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile.
What is the SMILES notation for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile?
The canonical SMILES for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile is N#Cc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile?
The InChIKey is FGTMKGOUKQVCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4/c16-10-11-6-8-13(9-7-11)15-17-14(18-19-15)12-4-2-1-3-5-12/h1-9H,(H,17,18,19).
What are the key properties of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile?
4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile has a molecular weight of 246.27 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile is sourced from PubChem (CID 61352383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).