4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile

C11H12N6 — CID 107042893

IUPAC4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile
SMILESCN(Cc1nnn(C)n1)c1ccc(C#N)cc1
InChIInChI=1S/C11H12N6/c1-16(8-11-13-15-17(2)14-11)10-5-3-9(7-12)4-6-10/h3-6H,8H2,1-2H3
InChIKeyANXMTMKSZLLHRW-UHFFFAOYSA-N
MW228.26 g/mol
LogP0.72
Rot. Bonds3

About 4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile

4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile (PubChem CID 107042893) has the molecular formula C11H12N6 and a molecular weight of 228.26 g/mol. Its IUPAC name is 4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile
PubChem CID107042893
Molecular FormulaC11H12N6
Molecular Weight228.26 g/mol
Exact Mass228.11
IUPAC Name4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile
SMILESCN(Cc1nnn(C)n1)c1ccc(C#N)cc1
InChIInChI=1S/C11H12N6/c1-16(8-11-13-15-17(2)14-11)10-5-3-9(7-12)4-6-10/h3-6H,8H2,1-2H3
InChIKeyANXMTMKSZLLHRW-UHFFFAOYSA-N
XLogP0.72
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
4-[methyl(1,3-thiazol-2-ylmethyl)amino]benzonitrile
CID 79214308
4-[[5-(ethylamino)thiadiazol-4-yl]methyl-methylamino]benzonitrile
CID 62981587
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile
CID 62981588
4-N-[(2-methyltetrazol-5-yl)methyl]-4-N-propylbenzene-1,4-diamine
CID 107043717
4-[but-2-enyl(methyl)amino]benzonitrile
CID 76979859
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
4-[(2,5-dichlorophenyl)methyl-methylamino]benzonitrile
CID 65317327
4-[(2,5-difluorophenyl)methyl-methylamino]benzonitrile
CID 62981738
4-[[3-(dimethylamino)phenyl]methyl-methylamino]benzonitrile
CID 133385857
4-(4-cyano-N-ethylanilino)benzonitrile
CID 102137566

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile?
The IUPAC name of 4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile (CID 107042893) is 4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile?
The canonical SMILES for 4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile is CN(Cc1nnn(C)n1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile?
The InChIKey is ANXMTMKSZLLHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6/c1-16(8-11-13-15-17(2)14-11)10-5-3-9(7-12)4-6-10/h3-6H,8H2,1-2H3.
What are the key properties of 4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile?
4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile has a molecular weight of 228.26 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-methyltetrazol-5-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 107042893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).