2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine

C12H13N5 — CID 62118103

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine
SMILES[H]/N=C1/c2ccccc2CN1Cc1nncn1C
InChIInChI=1S/C12H13N5/c1-16-8-14-15-11(16)7-17-6-9-4-2-3-5-10(9)12(17)13/h2-5,8,13H,6-7H2,1H3/b13-12-
InChIKeyXJUNEWAJNBNLLK-SEYXRHQNSA-N
MW227.27 g/mol
LogP1.16
Rot. Bonds2

About 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine

2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine (PubChem CID 62118103) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine
PubChem CID62118103
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine
SMILES[H]/N=C1/c2ccccc2CN1Cc1nncn1C
InChIInChI=1S/C12H13N5/c1-16-8-14-15-11(16)7-17-6-9-4-2-3-5-10(9)12(17)13/h2-5,8,13H,6-7H2,1H3/b13-12-
InChIKeyXJUNEWAJNBNLLK-SEYXRHQNSA-N
XLogP1.16
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3H-isoindol-1-imine
CID 55203061
2-butyl-3H-isoindol-1-imine;hydrobromide
CID 118268275
2-octadecyl-3H-isoindol-1-imine
CID 118268270
2-(3-methoxypropyl)-3H-isoindol-1-imine
CID 2978825
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 122244932
2-(cyclopentylmethyl)-3H-isoindol-1-imine
CID 43371148
N-[3-(3-imino-1H-isoindol-2-yl)propyl]-N-methylaniline
CID 43079589
2-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3H-isoindol-1-imine
CID 106402512
3-imino-1H-isoindol-2-amine
CID 13380975
2-(2-ethylcyclohexyl)-3H-isoindol-1-imine
CID 63534603
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114338490
2-[(1-ethylpyrrolidin-2-yl)methyl]-3H-isoindol-1-imine
CID 43200228

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine (CID 62118103) is 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine is [H]/N=C1/c2ccccc2CN1Cc1nncn1C.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine?
The InChIKey is XJUNEWAJNBNLLK-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H13N5/c1-16-8-14-15-11(16)7-17-6-9-4-2-3-5-10(9)12(17)13/h2-5,8,13H,6-7H2,1H3/b13-12-.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine?
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine has a molecular weight of 227.27 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3H-isoindol-1-imine is sourced from PubChem (CID 62118103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).