3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole

C6H5N9 — CID 57317600

IUPAC3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole
SMILESc1n[nH]nc1-c1n[nH]c(-c2cn[nH]n2)n1
InChIInChI=1S/C6H5N9/c1-3(10-14-7-1)5-9-6(13-12-5)4-2-8-15-11-4/h1-2H,(H,7,10,14)(H,8,11,15)(H,9,12,13)
InChIKeyDMZNCBDEEMTKDO-UHFFFAOYSA-N
MW203.17 g/mol
LogP-0.63
Rot. Bonds2

About 3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole

3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole (PubChem CID 57317600) has the molecular formula C6H5N9 and a molecular weight of 203.17 g/mol. Its IUPAC name is 3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole
PubChem CID57317600
Molecular FormulaC6H5N9
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole
SMILESc1n[nH]nc1-c1n[nH]c(-c2cn[nH]n2)n1
InChIInChI=1S/C6H5N9/c1-3(10-14-7-1)5-9-6(13-12-5)4-2-8-15-11-4/h1-2H,(H,7,10,14)(H,8,11,15)(H,9,12,13)
InChIKeyDMZNCBDEEMTKDO-UHFFFAOYSA-N
XLogP-0.63
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole 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 3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole?
The IUPAC name of 3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole (CID 57317600) is 3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole?
The canonical SMILES for 3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole is c1n[nH]nc1-c1n[nH]c(-c2cn[nH]n2)n1.
What is the InChIKey of 3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole?
The InChIKey is DMZNCBDEEMTKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N9/c1-3(10-14-7-1)5-9-6(13-12-5)4-2-8-15-11-4/h1-2H,(H,7,10,14)(H,8,11,15)(H,9,12,13).
What are the key properties of 3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole?
3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole has a molecular weight of 203.17 g/mol, XLogP of -0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2H-triazol-4-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 57317600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).