4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine

C20H21N7 — CID 156563653

IUPAC4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine
SMILESCn1cncc1-c1ccc(Nc2ccccc2)cc1NCCn1cncn1
InChIInChI=1S/C20H21N7/c1-26-14-21-12-20(26)18-8-7-17(25-16-5-3-2-4-6-16)11-19(18)23-9-10-27-15-22-13-24-27/h2-8,11-15,23,25H,9-10H2,1H3
InChIKeyOZYOMAVZCSHILV-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.53
Rot. Bonds7

About 4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine

4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine (PubChem CID 156563653) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine
PubChem CID156563653
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine
SMILESCn1cncc1-c1ccc(Nc2ccccc2)cc1NCCn1cncn1
InChIInChI=1S/C20H21N7/c1-26-14-21-12-20(26)18-8-7-17(25-16-5-3-2-4-6-16)11-19(18)23-9-10-27-15-22-13-24-27/h2-8,11-15,23,25H,9-10H2,1H3
InChIKeyOZYOMAVZCSHILV-UHFFFAOYSA-N
XLogP3.53
TPSA72.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine (CID 156563653) is 4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine is Cn1cncc1-c1ccc(Nc2ccccc2)cc1NCCn1cncn1.
What is the InChIKey of 4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine?
The InChIKey is OZYOMAVZCSHILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-26-14-21-12-20(26)18-8-7-17(25-16-5-3-2-4-6-16)11-19(18)23-9-10-27-15-22-13-24-27/h2-8,11-15,23,25H,9-10H2,1H3.
What are the key properties of 4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine?
4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine has a molecular weight of 359.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylimidazol-4-yl)-1-N-phenyl-3-N-[2-(1,2,4-triazol-1-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 156563653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).