3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile

C12H19N5 — CID 107057341

IUPAC3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Cc2nnn(C)n2)C1
InChIInChI=1S/C12H19N5/c1-3-10-5-4-6-12(7-10,9-13)8-11-14-16-17(2)15-11/h10H,3-8H2,1-2H3
InChIKeyCJMSHCWITXLAQO-UHFFFAOYSA-N
MW233.32 g/mol
LogP1.86
Rot. Bonds3

About 3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile

3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile (PubChem CID 107057341) has the molecular formula C12H19N5 and a molecular weight of 233.32 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile
PubChem CID107057341
Molecular FormulaC12H19N5
Molecular Weight233.32 g/mol
Exact Mass233.16
IUPAC Name3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Cc2nnn(C)n2)C1
InChIInChI=1S/C12H19N5/c1-3-10-5-4-6-12(7-10,9-13)8-11-14-16-17(2)15-11/h10H,3-8H2,1-2H3
InChIKeyCJMSHCWITXLAQO-UHFFFAOYSA-N
XLogP1.86
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile (CID 107057341) is 3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile is CCC1CCCC(C#N)(Cc2nnn(C)n2)C1.
What is the InChIKey of 3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is CJMSHCWITXLAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5/c1-3-10-5-4-6-12(7-10,9-13)8-11-14-16-17(2)15-11/h10H,3-8H2,1-2H3.
What are the key properties of 3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile?
3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 233.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2-methyltetrazol-5-yl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 107057341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).