4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole

C6H5N9 — CID 57185054

IUPAC4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole
SMILESC1=NN=NC1(c1cn[nH]n1)n1cncn1
InChIInChI=1S/C6H5N9/c1-5(11-13-8-1)6(2-9-14-12-6)15-4-7-3-10-15/h1-4H,(H,8,11,13)
InChIKeyOEHRDVZHDABGHK-UHFFFAOYSA-N
MW203.17 g/mol
LogP-0.45
Rot. Bonds2

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

4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole (PubChem CID 57185054) has the molecular formula C6H5N9 and a molecular weight of 203.17 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole
PubChem CID57185054
Molecular FormulaC6H5N9
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole
SMILESC1=NN=NC1(c1cn[nH]n1)n1cncn1
InChIInChI=1S/C6H5N9/c1-5(11-13-8-1)6(2-9-14-12-6)15-4-7-3-10-15/h1-4H,(H,8,11,13)
InChIKeyOEHRDVZHDABGHK-UHFFFAOYSA-N
XLogP-0.45
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole?
The IUPAC name of 4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole (CID 57185054) is 4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole is C1=NN=NC1(c1cn[nH]n1)n1cncn1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole?
The InChIKey is OEHRDVZHDABGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N9/c1-5(11-13-8-1)6(2-9-14-12-6)15-4-7-3-10-15/h1-4H,(H,8,11,13).
What are the key properties of 4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole?
4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole has a molecular weight of 203.17 g/mol, XLogP of -0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)-4-(2H-triazol-4-yl)triazole is sourced from PubChem (CID 57185054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).