3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile

C12H13N5 — CID 3192364

IUPAC3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile
SMILESCCc1ccc(-c2nnn(CCC#N)n2)cc1
InChIInChI=1S/C12H13N5/c1-2-10-4-6-11(7-5-10)12-14-16-17(15-12)9-3-8-13/h4-7H,2-3,9H2,1H3
InChIKeyAPYJDVYNPBFSDB-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.82
Rot. Bonds4

About 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile

3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile (PubChem CID 3192364) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile
PubChem CID3192364
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile
SMILESCCc1ccc(-c2nnn(CCC#N)n2)cc1
InChIInChI=1S/C12H13N5/c1-2-10-4-6-11(7-5-10)12-14-16-17(15-12)9-3-8-13/h4-7H,2-3,9H2,1H3
InChIKeyAPYJDVYNPBFSDB-UHFFFAOYSA-N
XLogP1.82
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Methylphenyl)-1H-tetrazole
CID 285164
5-(4-ethylphenyl)-2H-1,2,3,4-tetrazole
CID 647221
2-Benzyl-5-phenyl-2h-tetrazole
CID 285167
5-phenyl-2-(2-phenylpropan-2-yl)-2H-tetrazole
CID 1289594
2H-Tetrazole, 2-ethyl-5-phenyl-
CID 14524424
3-[(5-phenyl-2H-tetrazol-2-yl)methyl]benzonitrile
CID 886657
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
5-[4-(propan-2-yl)phenyl]-1H-1,2,3,4-tetrazole
CID 858905
2-Methyl-5-phenyl-2H-tetrazole
CID 329758
5-(4-Ethyl-phenyl)-2-(1H-tetrazol-5-ylmethyl)-2H-tetrazole
CID 653811

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile (CID 3192364) is 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile is CCc1ccc(-c2nnn(CCC#N)n2)cc1.
What is the InChIKey of 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile?
The InChIKey is APYJDVYNPBFSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c1-2-10-4-6-11(7-5-10)12-14-16-17(15-12)9-3-8-13/h4-7H,2-3,9H2,1H3.
What are the key properties of 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile?
3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile has a molecular weight of 227.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 3192364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).