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

C13H15N5 — CID 3184587

IUPAC3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile
SMILESCC(C)c1ccc(-c2nnn(CCC#N)n2)cc1
InChIInChI=1S/C13H15N5/c1-10(2)11-4-6-12(7-5-11)13-15-17-18(16-13)9-3-8-14/h4-7,10H,3,9H2,1-2H3
InChIKeyRWCZHIQXMLCAJC-UHFFFAOYSA-N
MW241.30 g/mol
LogP2.38
Rot. Bonds4

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

3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile (PubChem CID 3184587) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile
PubChem CID3184587
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile
SMILESCC(C)c1ccc(-c2nnn(CCC#N)n2)cc1
InChIInChI=1S/C13H15N5/c1-10(2)11-4-6-12(7-5-11)13-15-17-18(16-13)9-3-8-14/h4-7,10H,3,9H2,1-2H3
InChIKeyRWCZHIQXMLCAJC-UHFFFAOYSA-N
XLogP2.38
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile (CID 3184587) is 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile is CC(C)c1ccc(-c2nnn(CCC#N)n2)cc1.
What is the InChIKey of 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile?
The InChIKey is RWCZHIQXMLCAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-10(2)11-4-6-12(7-5-11)13-15-17-18(16-13)9-3-8-14/h4-7,10H,3,9H2,1-2H3.
What are the key properties of 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile?
3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile has a molecular weight of 241.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 3184587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).