2-[4-(tetrazol-1-yl)phenyl]acetonitrile

C9H7N5 — CID 715079

IUPAC2-[4-(tetrazol-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C9H7N5/c10-6-5-8-1-3-9(4-2-8)14-7-11-12-13-14/h1-4,7H,5H2
InChIKeyVCKSMAJGWRWEQH-UHFFFAOYSA-N
MW185.19 g/mol
LogP0.73
Rot. Bonds2

About 2-[4-(tetrazol-1-yl)phenyl]acetonitrile

2-[4-(tetrazol-1-yl)phenyl]acetonitrile (PubChem CID 715079) has the molecular formula C9H7N5 and a molecular weight of 185.19 g/mol. Its IUPAC name is 2-[4-(tetrazol-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(tetrazol-1-yl)phenyl]acetonitrile
PubChem CID715079
Molecular FormulaC9H7N5
Molecular Weight185.19 g/mol
Exact Mass185.07
IUPAC Name2-[4-(tetrazol-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2cnnn2)cc1
InChIInChI=1S/C9H7N5/c10-6-5-8-1-3-9(4-2-8)14-7-11-12-13-14/h1-4,7H,5H2
InChIKeyVCKSMAJGWRWEQH-UHFFFAOYSA-N
XLogP0.73
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 ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(tetrazol-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(tetrazol-1-yl)phenyl]acetonitrile (CID 715079) is 2-[4-(tetrazol-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(tetrazol-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(tetrazol-1-yl)phenyl]acetonitrile is N#CCc1ccc(-n2cnnn2)cc1.
What is the InChIKey of 2-[4-(tetrazol-1-yl)phenyl]acetonitrile?
The InChIKey is VCKSMAJGWRWEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5/c10-6-5-8-1-3-9(4-2-8)14-7-11-12-13-14/h1-4,7H,5H2.
What are the key properties of 2-[4-(tetrazol-1-yl)phenyl]acetonitrile?
2-[4-(tetrazol-1-yl)phenyl]acetonitrile has a molecular weight of 185.19 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(tetrazol-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 715079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).