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

C13H15N5 — CID 7588894

IUPAC(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile
SMILESCC(C)c1ccc(-c2nnn([C@@H](C)C#N)n2)cc1
InChIInChI=1S/C13H15N5/c1-9(2)11-4-6-12(7-5-11)13-15-17-18(16-13)10(3)8-14/h4-7,9-10H,1-3H3/t10-/m0/s1
InChIKeyKESAIWBACHKMHH-JTQLQIEISA-N
MW241.30 g/mol
LogP2.55
Rot. Bonds3

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

(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile (PubChem CID 7588894) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is (2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile
PubChem CID7588894
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile
SMILESCC(C)c1ccc(-c2nnn([C@@H](C)C#N)n2)cc1
InChIInChI=1S/C13H15N5/c1-9(2)11-4-6-12(7-5-11)13-15-17-18(16-13)10(3)8-14/h4-7,9-10H,1-3H3/t10-/m0/s1
InChIKeyKESAIWBACHKMHH-JTQLQIEISA-N
XLogP2.55
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile?
The IUPAC name of (2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile (CID 7588894) is (2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile.
What is the SMILES notation for (2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile?
The canonical SMILES for (2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile is CC(C)c1ccc(-c2nnn([C@@H](C)C#N)n2)cc1.
What is the InChIKey of (2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile?
The InChIKey is KESAIWBACHKMHH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N5/c1-9(2)11-4-6-12(7-5-11)13-15-17-18(16-13)10(3)8-14/h4-7,9-10H,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile?
(2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile has a molecular weight of 241.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 7588894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).