2-[(1-methyltetrazol-5-yl)methyl]benzonitrile

C10H9N5 — CID 166100100

IUPAC2-[(1-methyltetrazol-5-yl)methyl]benzonitrile
SMILESCn1nnnc1Cc1ccccc1C#N
InChIInChI=1S/C10H9N5/c1-15-10(12-13-14-15)6-8-4-2-3-5-9(8)7-11/h2-5H,6H2,1H3
InChIKeyAMDCDLWXDMJEKU-UHFFFAOYSA-N
MW199.22 g/mol
LogP0.67
Rot. Bonds2

About 2-[(1-methyltetrazol-5-yl)methyl]benzonitrile

2-[(1-methyltetrazol-5-yl)methyl]benzonitrile (PubChem CID 166100100) has the molecular formula C10H9N5 and a molecular weight of 199.22 g/mol. Its IUPAC name is 2-[(1-methyltetrazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(1-methyltetrazol-5-yl)methyl]benzonitrile
PubChem CID166100100
Molecular FormulaC10H9N5
Molecular Weight199.22 g/mol
Exact Mass199.09
IUPAC Name2-[(1-methyltetrazol-5-yl)methyl]benzonitrile
SMILESCn1nnnc1Cc1ccccc1C#N
InChIInChI=1S/C10H9N5/c1-15-10(12-13-14-15)6-8-4-2-3-5-9(8)7-11/h2-5H,6H2,1H3
InChIKeyAMDCDLWXDMJEKU-UHFFFAOYSA-N
XLogP0.67
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltetrazol-5-yl)methyl]benzonitrile?
The IUPAC name of 2-[(1-methyltetrazol-5-yl)methyl]benzonitrile (CID 166100100) is 2-[(1-methyltetrazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(1-methyltetrazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(1-methyltetrazol-5-yl)methyl]benzonitrile is Cn1nnnc1Cc1ccccc1C#N.
What is the InChIKey of 2-[(1-methyltetrazol-5-yl)methyl]benzonitrile?
The InChIKey is AMDCDLWXDMJEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5/c1-15-10(12-13-14-15)6-8-4-2-3-5-9(8)7-11/h2-5H,6H2,1H3.
What are the key properties of 2-[(1-methyltetrazol-5-yl)methyl]benzonitrile?
2-[(1-methyltetrazol-5-yl)methyl]benzonitrile has a molecular weight of 199.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltetrazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 166100100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).