N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine

C28H28N8 — CID 102435269

IUPACN,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine
SMILESc1ccc(N(c2ccccc2)n2c(CNCc3ccccn3)nnc2CNCc2ccccn2)cc1
InChIInChI=1S/C28H28N8/c1-3-13-25(14-4-1)35(26-15-5-2-6-16-26)36-27(21-29-19-23-11-7-9-17-31-23)33-34-28(36)22-30-20-24-12-8-10-18-32-24/h1-18,29-30H,19-22H2
InChIKeyHOCZWJNMMWFIAQ-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.25
Rot. Bonds11

About N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine

N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine (PubChem CID 102435269) has the molecular formula C28H28N8 and a molecular weight of 476.59 g/mol. Its IUPAC name is N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine
PubChem CID102435269
Molecular FormulaC28H28N8
Molecular Weight476.59 g/mol
Exact Mass476.24
IUPAC NameN,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine
SMILESc1ccc(N(c2ccccc2)n2c(CNCc3ccccn3)nnc2CNCc2ccccn2)cc1
InChIInChI=1S/C28H28N8/c1-3-13-25(14-4-1)35(26-15-5-2-6-16-26)36-27(21-29-19-23-11-7-9-17-31-23)33-34-28(36)22-30-20-24-12-8-10-18-32-24/h1-18,29-30H,19-22H2
InChIKeyHOCZWJNMMWFIAQ-UHFFFAOYSA-N
XLogP4.25
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-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,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine (CID 102435269) is N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine is c1ccc(N(c2ccccc2)n2c(CNCc3ccccn3)nnc2CNCc2ccccn2)cc1.
What is the InChIKey of N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine?
The InChIKey is HOCZWJNMMWFIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8/c1-3-13-25(14-4-1)35(26-15-5-2-6-16-26)36-27(21-29-19-23-11-7-9-17-31-23)33-34-28(36)22-30-20-24-12-8-10-18-32-24/h1-18,29-30H,19-22H2.
What are the key properties of N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine?
N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine has a molecular weight of 476.59 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-3,5-bis[(pyridin-2-ylmethylamino)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 102435269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).