2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine

C11H15N5 — CID 106281231

IUPAC2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
SMILESCc1c(N)cccc1NC(C)c1ncn[nH]1
InChIInChI=1S/C11H15N5/c1-7-9(12)4-3-5-10(7)15-8(2)11-13-6-14-16-11/h3-6,8,15H,12H2,1-2H3,(H,13,14,16)
InChIKeyGHHGZKFPCVTMRM-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.87
Rot. Bonds3

About 2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine

2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine (PubChem CID 106281231) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
PubChem CID106281231
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine
SMILESCc1c(N)cccc1NC(C)c1ncn[nH]1
InChIInChI=1S/C11H15N5/c1-7-9(12)4-3-5-10(7)15-8(2)11-13-6-14-16-11/h3-6,8,15H,12H2,1-2H3,(H,13,14,16)
InChIKeyGHHGZKFPCVTMRM-UHFFFAOYSA-N
XLogP1.87
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine 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

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline
CID 22493236
2-(1H-1,2,4-triazol-5-yl)aniline
CID 3446512
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]aniline
CID 9840212
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 9903932
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2,5-dimethyl-1,2,4-triazol-3-yl)aniline
CID 22493225
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-ethyl-1,2,4-triazol-3-yl)aniline
CID 22493263
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propyl-1,2,4-triazol-3-yl)aniline
CID 22493265
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 22493343
2-(2-butyl-1,2,4-triazol-3-yl)-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
CID 22493367
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 22493408
2-(3-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 39870501
2-(3-ethyl-1H-1,2,4-triazol-5-yl)aniline
CID 40067094

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine (CID 106281231) is 2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine is Cc1c(N)cccc1NC(C)c1ncn[nH]1.
What is the InChIKey of 2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine?
The InChIKey is GHHGZKFPCVTMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c1-7-9(12)4-3-5-10(7)15-8(2)11-13-6-14-16-11/h3-6,8,15H,12H2,1-2H3,(H,13,14,16).
What are the key properties of 2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine?
2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine has a molecular weight of 217.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 106281231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).