4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile

C19H19N5 — CID 12638924

IUPAC4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile
SMILESCc1nnn(-c2ccc(C#N)cc2)c1CN(C)Cc1ccccc1
InChIInChI=1S/C19H19N5/c1-15-19(14-23(2)13-17-6-4-3-5-7-17)24(22-21-15)18-10-8-16(12-20)9-11-18/h3-11H,13-14H2,1-2H3
InChIKeyHMMMXHURUJONLC-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.08
Rot. Bonds5

About 4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile

4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile (PubChem CID 12638924) has the molecular formula C19H19N5 and a molecular weight of 317.40 g/mol. Its IUPAC name is 4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile
PubChem CID12638924
Molecular FormulaC19H19N5
Molecular Weight317.40 g/mol
Exact Mass317.16
IUPAC Name4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile
SMILESCc1nnn(-c2ccc(C#N)cc2)c1CN(C)Cc1ccccc1
InChIInChI=1S/C19H19N5/c1-15-19(14-23(2)13-17-6-4-3-5-7-17)24(22-21-15)18-10-8-16(12-20)9-11-18/h3-11H,13-14H2,1-2H3
InChIKeyHMMMXHURUJONLC-UHFFFAOYSA-N
XLogP3.08
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[methyl-[1-(1-phenyltetrazol-5-yl)ethyl]amino]methyl]benzonitrile
CID 87016428
4-[N-benzyl-4-(N-benzyl-4-methylanilino)anilino]benzonitrile
CID 150089976
4-[2-[benzyl(methyl)amino]acetyl]benzonitrile
CID 60679544
4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile
CID 43457946
6-[benzyl(methyl)amino]pyridine-3-carbonitrile
CID 24690148
3-[[methyl-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]amino]methyl]benzonitrile
CID 87021498
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile
CID 102111737
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197643
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55873860
3-[benzyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 28792972
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile (CID 12638924) is 4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile is Cc1nnn(-c2ccc(C#N)cc2)c1CN(C)Cc1ccccc1.
What is the InChIKey of 4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile?
The InChIKey is HMMMXHURUJONLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5/c1-15-19(14-23(2)13-17-6-4-3-5-7-17)24(22-21-15)18-10-8-16(12-20)9-11-18/h3-11H,13-14H2,1-2H3.
What are the key properties of 4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile?
4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile has a molecular weight of 317.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[benzyl(methyl)amino]methyl]-4-methyltriazol-1-yl]benzonitrile is sourced from PubChem (CID 12638924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).