1-phenyltetrazole-5-carbonitrile

C8H5N5 — CID 12718731

IUPAC1-phenyltetrazole-5-carbonitrile
SMILESN#Cc1nnnn1-c1ccccc1
InChIInChI=1S/C8H5N5/c9-6-8-10-11-12-13(8)7-4-2-1-3-5-7/h1-5H
InChIKeyQBFYBJJBOAZKII-UHFFFAOYSA-N
MW171.16 g/mol
LogP0.53
Rot. Bonds1

About 1-phenyltetrazole-5-carbonitrile

1-phenyltetrazole-5-carbonitrile (PubChem CID 12718731) has the molecular formula C8H5N5 and a molecular weight of 171.16 g/mol. Its IUPAC name is 1-phenyltetrazole-5-carbonitrile.

Molecular Properties

Compound Name1-phenyltetrazole-5-carbonitrile
PubChem CID12718731
Molecular FormulaC8H5N5
Molecular Weight171.16 g/mol
Exact Mass171.05
IUPAC Name1-phenyltetrazole-5-carbonitrile
SMILESN#Cc1nnnn1-c1ccccc1
InChIInChI=1S/C8H5N5/c9-6-8-10-11-12-13(8)7-4-2-1-3-5-7/h1-5H
InChIKeyQBFYBJJBOAZKII-UHFFFAOYSA-N
XLogP0.53
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-phenyltetrazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(5-cyanotetrazol-1-yl)benzoate
CID 150660802
1-(1-phenyltetrazol-5-yl)-1,2,4-triazole-3-carbonitrile
CID 55152781
1-phenyltetrazole-5-selenol
CID 173399228
5-ethenyl-1-phenyltetrazole
CID 12753529
azanium 1-phenyltetrazole-5-thiolate
CID 15902281
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
3-(1-phenyltetrazol-5-yl)sulfonylpropanenitrile
CID 3242053
CID 101040268
CID 101040268
1-phenyl-5-(trifluoromethyl)tetrazole
CID 11206655
1-phenyl-5-(trichloromethyl)tetrazole
CID 69031476
S-(1-phenyltetrazol-5-yl)thiohydroxylamine
CID 170760951
5-(1-phenyltetrazol-5-yl)sulfanylpentanenitrile
CID 60625385

Frequently Asked Questions

What is the IUPAC name of 1-phenyltetrazole-5-carbonitrile?
The IUPAC name of 1-phenyltetrazole-5-carbonitrile (CID 12718731) is 1-phenyltetrazole-5-carbonitrile.
What is the SMILES notation for 1-phenyltetrazole-5-carbonitrile?
The canonical SMILES for 1-phenyltetrazole-5-carbonitrile is N#Cc1nnnn1-c1ccccc1.
What is the InChIKey of 1-phenyltetrazole-5-carbonitrile?
The InChIKey is QBFYBJJBOAZKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5/c9-6-8-10-11-12-13(8)7-4-2-1-3-5-7/h1-5H.
What are the key properties of 1-phenyltetrazole-5-carbonitrile?
1-phenyltetrazole-5-carbonitrile has a molecular weight of 171.16 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyltetrazole-5-carbonitrile is sourced from PubChem (CID 12718731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).