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

C6H5N9 — CID 67908492

IUPAC4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole
SMILESc1n[nH]c(-c2cnn(-c3cn[nH]n3)n2)n1
InChIInChI=1S/C6H5N9/c1-4(6-7-3-9-12-6)13-15(10-1)5-2-8-14-11-5/h1-3H,(H,7,9,12)(H,8,11,14)
InChIKeyUXWZQGWDGIRSIX-UHFFFAOYSA-N
MW203.17 g/mol
LogP-0.83
Rot. Bonds2

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

4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole (PubChem CID 67908492) has the molecular formula C6H5N9 and a molecular weight of 203.17 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole
PubChem CID67908492
Molecular FormulaC6H5N9
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole
SMILESc1n[nH]c(-c2cnn(-c3cn[nH]n3)n2)n1
InChIInChI=1S/C6H5N9/c1-4(6-7-3-9-12-6)13-15(10-1)5-2-8-14-11-5/h1-3H,(H,7,9,12)(H,8,11,14)
InChIKeyUXWZQGWDGIRSIX-UHFFFAOYSA-N
XLogP-0.83
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.17
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole?
The IUPAC name of 4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole (CID 67908492) is 4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole is c1n[nH]c(-c2cnn(-c3cn[nH]n3)n2)n1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole?
The InChIKey is UXWZQGWDGIRSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N9/c1-4(6-7-3-9-12-6)13-15(10-1)5-2-8-14-11-5/h1-3H,(H,7,9,12)(H,8,11,14).
What are the key properties of 4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole?
4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole has a molecular weight of 203.17 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-yl)-2-(2H-triazol-4-yl)triazole is sourced from PubChem (CID 67908492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).