3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile

C15H11N5 — CID 886657

IUPAC3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nnc(-c3ccccc3)n2)c1
InChIInChI=1S/C15H11N5/c16-10-12-5-4-6-13(9-12)11-20-18-15(17-19-20)14-7-2-1-3-8-14/h1-9H,11H2
InChIKeyDTDOCFLKHALWLZ-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.26
Rot. Bonds3

About 3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile

3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile (PubChem CID 886657) has the molecular formula C15H11N5 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile
PubChem CID886657
Molecular FormulaC15H11N5
Molecular Weight261.29 g/mol
Exact Mass261.10
IUPAC Name3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2nnc(-c3ccccc3)n2)c1
InChIInChI=1S/C15H11N5/c16-10-12-5-4-6-13(9-12)11-20-18-15(17-19-20)14-7-2-1-3-8-14/h1-9H,11H2
InChIKeyDTDOCFLKHALWLZ-UHFFFAOYSA-N
XLogP2.26
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Benzyl-5-phenyl-2h-tetrazole
CID 285167
2H-Tetrazole, 2-ethyl-5-phenyl-
CID 14524424
3-(5-Biphenyl-4-yl-tetrazol-2-yl)-propionitrile
CID 10802348
5-(4-fluorophenyl)-2-(2-methylbenzyl)-2H-tetrazole
CID 738168
3-[5-(2-Fluoro-phenyl)-tetrazol-2-yl]-propionitrile
CID 591006
2-Methyl-5-phenyl-2H-tetrazole
CID 329758
N-benzyl-5-phenyl-1H-tetrazol-1-amine
CID 2191866
3-[5-(4-Propan-2-ylphenyl)tetrazol-2-yl]propanenitrile
CID 3184587
3-[5-(4-Ethylphenyl)tetrazol-2-yl]propanenitrile
CID 3192364
5-(5-Biphenyl-4-yl-tetrazol-2-yl)-pentanenitrile
CID 10638164
4-(5-Biphenyl-4-yl-tetrazol-2-yl)-butyronitrile
CID 10755867
7-(5-Biphenyl-4-yl-tetrazol-2-yl)-heptanenitrile
CID 10830358

Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile (CID 886657) is 3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile is N#Cc1cccc(Cn2nnc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile?
The InChIKey is DTDOCFLKHALWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5/c16-10-12-5-4-6-13(9-12)11-20-18-15(17-19-20)14-7-2-1-3-8-14/h1-9H,11H2.
What are the key properties of 3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile?
3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile has a molecular weight of 261.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenyltetrazol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 886657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).