4-(tetrazol-2-ylmethyl)benzonitrile

C9H7N5 — CID 23365331

IUPAC4-(tetrazol-2-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2ncnn2)cc1
InChIInChI=1S/C9H7N5/c10-5-8-1-3-9(4-2-8)6-14-12-7-11-13-14/h1-4,7H,6H2
InChIKeyCJDIEJNOENTRRJ-UHFFFAOYSA-N
MW185.19 g/mol
LogP0.59
Rot. Bonds2

About 4-(tetrazol-2-ylmethyl)benzonitrile

4-(tetrazol-2-ylmethyl)benzonitrile (PubChem CID 23365331) has the molecular formula C9H7N5 and a molecular weight of 185.19 g/mol. Its IUPAC name is 4-(tetrazol-2-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(tetrazol-2-ylmethyl)benzonitrile
PubChem CID23365331
Molecular FormulaC9H7N5
Molecular Weight185.19 g/mol
Exact Mass185.07
IUPAC Name4-(tetrazol-2-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2ncnn2)cc1
InChIInChI=1S/C9H7N5/c10-5-8-1-3-9(4-2-8)6-14-12-7-11-13-14/h1-4,7H,6H2
InChIKeyCJDIEJNOENTRRJ-UHFFFAOYSA-N
XLogP0.59
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(tetrazol-2-ylmethyl)benzonitrile?
The IUPAC name of 4-(tetrazol-2-ylmethyl)benzonitrile (CID 23365331) is 4-(tetrazol-2-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(tetrazol-2-ylmethyl)benzonitrile?
The canonical SMILES for 4-(tetrazol-2-ylmethyl)benzonitrile is N#Cc1ccc(Cn2ncnn2)cc1.
What is the InChIKey of 4-(tetrazol-2-ylmethyl)benzonitrile?
The InChIKey is CJDIEJNOENTRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5/c10-5-8-1-3-9(4-2-8)6-14-12-7-11-13-14/h1-4,7H,6H2.
What are the key properties of 4-(tetrazol-2-ylmethyl)benzonitrile?
4-(tetrazol-2-ylmethyl)benzonitrile has a molecular weight of 185.19 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tetrazol-2-ylmethyl)benzonitrile is sourced from PubChem (CID 23365331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).