N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine

C12H17N5 — CID 130486399

IUPACN'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine
SMILESCn1nncc1N(CCN)Cc1ccccc1
InChIInChI=1S/C12H17N5/c1-16-12(9-14-15-16)17(8-7-13)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10,13H2,1H3
InChIKeyQTOAHJIUKOHUTL-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.78
Rot. Bonds5

About N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine

N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine (PubChem CID 130486399) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine
PubChem CID130486399
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC NameN'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine
SMILESCn1nncc1N(CCN)Cc1ccccc1
InChIInChI=1S/C12H17N5/c1-16-12(9-14-15-16)17(8-7-13)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10,13H2,1H3
InChIKeyQTOAHJIUKOHUTL-UHFFFAOYSA-N
XLogP0.78
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine 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'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine?
The IUPAC name of N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine (CID 130486399) is N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine is Cn1nncc1N(CCN)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine?
The InChIKey is QTOAHJIUKOHUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-16-12(9-14-15-16)17(8-7-13)10-11-5-3-2-4-6-11/h2-6,9H,7-8,10,13H2,1H3.
What are the key properties of N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine?
N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine has a molecular weight of 231.30 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-(3-methyltriazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 130486399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).