3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

C26H21ClN14O4 — CID 86594812

IUPAC3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)OCO3)nn1-c1cc(Cl)ncn1.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1ccncn1
InChIInChI=1S/C13H10ClN7O2.C13H11N7O2/c14-10-4-11(17-5-16-10)21-12(15)19-13(20-21)18-7-1-2-8-9(3-7)23-6-22-8;14-12-18-13(19-20(12)11-3-4-15-6-16-11)17-8-1-2-9-10(5-8)22-7-21-9/h1-5H,6H2,(H3,15,18,19,20);1-6H,7H2,(H3,14,17,18,19)
InChIKeyWJJZWFCGGMTEQU-UHFFFAOYSA-N
MW629.00 g/mol
LogP2.88
Rot. Bonds6

About 3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (PubChem CID 86594812) has the molecular formula C26H21ClN14O4 and a molecular weight of 629.00 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
PubChem CID86594812
Molecular FormulaC26H21ClN14O4
Molecular Weight629.00 g/mol
Exact Mass628.16
IUPAC Name3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)OCO3)nn1-c1cc(Cl)ncn1.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1ccncn1
InChIInChI=1S/C13H10ClN7O2.C13H11N7O2/c14-10-4-11(17-5-16-10)21-12(15)19-13(20-21)18-7-1-2-8-9(3-7)23-6-22-8;14-12-18-13(19-20(12)11-3-4-15-6-16-11)17-8-1-2-9-10(5-8)22-7-21-9/h1-5H,6H2,(H3,15,18,19,20);1-6H,7H2,(H3,14,17,18,19)
InChIKeyWJJZWFCGGMTEQU-UHFFFAOYSA-N
XLogP2.88
TPSA226.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.00
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-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 3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (CID 86594812) is 3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1cc(Cl)ncn1.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1ccncn1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is WJJZWFCGGMTEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN7O2.C13H11N7O2/c14-10-4-11(17-5-16-10)21-12(15)19-13(20-21)18-7-1-2-8-9(3-7)23-6-22-8;14-12-18-13(19-20(12)11-3-4-15-6-16-11)17-8-1-2-9-10(5-8)22-7-21-9/h1-5H,6H2,(H3,15,18,19,20);1-6H,7H2,(H3,14,17,18,19).
What are the key properties of 3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?
3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 629.00 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-yl)-1-(6-chloropyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 86594812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).