N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine

C13H14N4O — CID 86795180

IUPACN-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine
SMILESCc1nc(NCc2coc3ccccc23)n(C)n1
InChIInChI=1S/C13H14N4O/c1-9-15-13(17(2)16-9)14-7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyGXHCOXJKKHHAKV-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.48
Rot. Bonds3

About N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine

N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine (PubChem CID 86795180) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine
PubChem CID86795180
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC NameN-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine
SMILESCc1nc(NCc2coc3ccccc23)n(C)n1
InChIInChI=1S/C13H14N4O/c1-9-15-13(17(2)16-9)14-7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8H,7H2,1-2H3,(H,14,15,16)
InChIKeyGXHCOXJKKHHAKV-UHFFFAOYSA-N
XLogP2.48
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine (CID 86795180) is N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine is Cc1nc(NCc2coc3ccccc23)n(C)n1.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine?
The InChIKey is GXHCOXJKKHHAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-15-13(17(2)16-9)14-7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8H,7H2,1-2H3,(H,14,15,16).
What are the key properties of N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine?
N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine has a molecular weight of 242.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-ylmethyl)-2,5-dimethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 86795180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).