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

C12H13N5 — CID 103884452

IUPAC2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
SMILESCn1cnc(CNCc2ccccc2C#N)n1
InChIInChI=1S/C12H13N5/c1-17-9-15-12(16-17)8-14-7-11-5-3-2-4-10(11)6-13/h2-5,9,14H,7-8H2,1H3
InChIKeyDYTPTPZMLASSLP-UHFFFAOYSA-N
MW227.27 g/mol
LogP0.98
Rot. Bonds4

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

2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile (PubChem CID 103884452) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
PubChem CID103884452
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
SMILESCn1cnc(CNCc2ccccc2C#N)n1
InChIInChI=1S/C12H13N5/c1-17-9-15-12(16-17)8-14-7-11-5-3-2-4-10(11)6-13/h2-5,9,14H,7-8H2,1H3
InChIKeyDYTPTPZMLASSLP-UHFFFAOYSA-N
XLogP0.98
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzonitrile
CID 166100090
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
CID 103884596
3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 114125536
2-[(cyanomethylamino)methyl]benzonitrile
CID 46942219
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyrrolidin-1-ylphenyl)methanamine
CID 103884536
2-(2-cyanophenoxy)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 103883525
2-[(prop-2-ynylamino)methyl]benzonitrile
CID 28563080
2-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
CID 103884327
1-(1-methylpyrazol-3-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884404
2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
CID 60695143
2-[(2,2,3-trimethylbutylamino)methyl]benzonitrile
CID 102609962
2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile
CID 113338467

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile (CID 103884452) is 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile is Cn1cnc(CNCc2ccccc2C#N)n1.
What is the InChIKey of 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is DYTPTPZMLASSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c1-17-9-15-12(16-17)8-14-7-11-5-3-2-4-10(11)6-13/h2-5,9,14H,7-8H2,1H3.
What are the key properties of 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile?
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 103884452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).