2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile

C8H13N5 — CID 84767913

IUPAC2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile
SMILESCC(C)Cn1nnc(C(C)C#N)n1
InChIInChI=1S/C8H13N5/c1-6(2)5-13-11-8(10-12-13)7(3)4-9/h6-7H,5H2,1-3H3
InChIKeyJDLPMTYTCYUKNY-UHFFFAOYSA-N
MW179.23 g/mol
LogP0.96
Rot. Bonds3

About 2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile

2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile (PubChem CID 84767913) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile
PubChem CID84767913
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile
SMILESCC(C)Cn1nnc(C(C)C#N)n1
InChIInChI=1S/C8H13N5/c1-6(2)5-13-11-8(10-12-13)7(3)4-9/h6-7H,5H2,1-3H3
InChIKeyJDLPMTYTCYUKNY-UHFFFAOYSA-N
XLogP0.96
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile?
The IUPAC name of 2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile (CID 84767913) is 2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile.
What is the SMILES notation for 2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile?
The canonical SMILES for 2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile is CC(C)Cn1nnc(C(C)C#N)n1.
What is the InChIKey of 2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile?
The InChIKey is JDLPMTYTCYUKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5/c1-6(2)5-13-11-8(10-12-13)7(3)4-9/h6-7H,5H2,1-3H3.
What are the key properties of 2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile?
2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile has a molecular weight of 179.23 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)tetrazol-5-yl]propanenitrile is sourced from PubChem (CID 84767913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).