2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile

C17H16N6 — CID 167958343

IUPAC2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile
SMILESCc1cc(CNCc2nnnn2-c2ccccc2)ccc1C#N
InChIInChI=1S/C17H16N6/c1-13-9-14(7-8-15(13)10-18)11-19-12-17-20-21-22-23(17)16-5-3-2-4-6-16/h2-9,19H,11-12H2,1H3
InChIKeyHBNIKZMGZKHAMY-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.13
Rot. Bonds5

About 2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile

2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile (PubChem CID 167958343) has the molecular formula C17H16N6 and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile
PubChem CID167958343
Molecular FormulaC17H16N6
Molecular Weight304.36 g/mol
Exact Mass304.14
IUPAC Name2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile
SMILESCc1cc(CNCc2nnnn2-c2ccccc2)ccc1C#N
InChIInChI=1S/C17H16N6/c1-13-9-14(7-8-15(13)10-18)11-19-12-17-20-21-22-23(17)16-5-3-2-4-6-16/h2-9,19H,11-12H2,1H3
InChIKeyHBNIKZMGZKHAMY-UHFFFAOYSA-N
XLogP2.13
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-N-[(1-phenyltetrazol-5-yl)methyl]methanamine
CID 60671794
N-[(1-phenyltetrazol-5-yl)methyl]ethanamine
CID 3031920
N-[(1-phenyltetrazol-5-yl)methyl]ethanamine;hydrochloride
CID 3031919
2-[[(1-phenyltetrazol-5-yl)methylamino]methyl]phenol
CID 115603162
2-methyl-N-[(1-phenyltetrazol-5-yl)methyl]butan-1-amine
CID 55108359
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(1-phenyltetrazol-5-yl)methyl]methanamine
CID 62627608
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1-phenyltetrazol-5-yl)methanamine
CID 106372826
2-methyl-4-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]benzonitrile
CID 146091745
5-[(1-phenyltetrazol-5-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 47063931
2-ethoxy-2-methyl-N-[(1-phenyltetrazol-5-yl)methyl]propan-1-amine
CID 114941953
4-methyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzonitrile
CID 62301459
1-[[(1-phenyltetrazol-5-yl)methylamino]methyl]cyclopentan-1-ol
CID 65108941

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile (CID 167958343) is 2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile is Cc1cc(CNCc2nnnn2-c2ccccc2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile?
The InChIKey is HBNIKZMGZKHAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6/c1-13-9-14(7-8-15(13)10-18)11-19-12-17-20-21-22-23(17)16-5-3-2-4-6-16/h2-9,19H,11-12H2,1H3.
What are the key properties of 2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile?
2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile has a molecular weight of 304.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[(1-phenyltetrazol-5-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 167958343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).