2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile

C14H17N5O — CID 106787489

IUPAC2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile
SMILESCOc1cc(CNCCc2nncn2C)ccc1C#N
InChIInChI=1S/C14H17N5O/c1-19-10-17-18-14(19)5-6-16-9-11-3-4-12(8-15)13(7-11)20-2/h3-4,7,10,16H,5-6,9H2,1-2H3
InChIKeyGTWWKJVOQUZADD-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.03
Rot. Bonds6

About 2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile

2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile (PubChem CID 106787489) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile
PubChem CID106787489
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile
SMILESCOc1cc(CNCCc2nncn2C)ccc1C#N
InChIInChI=1S/C14H17N5O/c1-19-10-17-18-14(19)5-6-16-9-11-3-4-12(8-15)13(7-11)20-2/h3-4,7,10,16H,5-6,9H2,1-2H3
InChIKeyGTWWKJVOQUZADD-UHFFFAOYSA-N
XLogP1.03
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile
CID 65341146
2-methoxy-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 106787787
2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 63332310
2-methoxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 106787213
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 63329034
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106400076
N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416997
N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328712
2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 106786936

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile (CID 106787489) is 2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile is COc1cc(CNCCc2nncn2C)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile?
The InChIKey is GTWWKJVOQUZADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-19-10-17-18-14(19)5-6-16-9-11-3-4-12(8-15)13(7-11)20-2/h3-4,7,10,16H,5-6,9H2,1-2H3.
What are the key properties of 2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile?
2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 106787489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).