3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile

C16H11BrN4 — CID 115398767

IUPAC3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nnc(CBr)n2-c2ccccc2)c1
InChIInChI=1S/C16H11BrN4/c17-10-15-19-20-16(13-6-4-5-12(9-13)11-18)21(15)14-7-2-1-3-8-14/h1-9H,10H2
InChIKeyLKEAROMDMYMWSV-UHFFFAOYSA-N
MW339.20 g/mol
LogP3.70
Rot. Bonds3

About 3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile

3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 115398767) has the molecular formula C16H11BrN4 and a molecular weight of 339.20 g/mol. Its IUPAC name is 3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile
PubChem CID115398767
Molecular FormulaC16H11BrN4
Molecular Weight339.20 g/mol
Exact Mass338.02
IUPAC Name3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2nnc(CBr)n2-c2ccccc2)c1
InChIInChI=1S/C16H11BrN4/c17-10-15-19-20-16(13-6-4-5-12(9-13)11-18)21(15)14-7-2-1-3-8-14/h1-9H,10H2
InChIKeyLKEAROMDMYMWSV-UHFFFAOYSA-N
XLogP3.70
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115398710
3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole
CID 115398734
3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole
CID 115398787
[5-(3-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943885
3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 58390339
3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzonitrile
CID 139230149
3-[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]benzonitrile
CID 112593670
2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56710341
3-(3-bromophenyl)-5-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]disulfanyl]-4-phenyl-1,2,4-triazole
CID 21239944
3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
CID 115398768
3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
3-[4-(3-cyanophenyl)-6-(5-phenylindolo[3,2-b]carbazol-11-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 144596106

Frequently Asked Questions

What is the IUPAC name of 3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile (CID 115398767) is 3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile is N#Cc1cccc(-c2nnc(CBr)n2-c2ccccc2)c1.
What is the InChIKey of 3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is LKEAROMDMYMWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4/c17-10-15-19-20-16(13-6-4-5-12(9-13)11-18)21(15)14-7-2-1-3-8-14/h1-9H,10H2.
What are the key properties of 3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile?
3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 339.20 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 115398767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).