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

C6H5N9 — CID 67837598

IUPAC1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole
SMILESc1n[nH]c(-c2ncnn2-c2ncn[nH]2)n1
InChIInChI=1S/C6H5N9/c1-7-4(13-10-1)5-8-3-12-15(5)6-9-2-11-14-6/h1-3H,(H,7,10,13)(H,9,11,14)
InChIKeyVXAXHTWOEXUUFJ-UHFFFAOYSA-N
MW203.17 g/mol
LogP-0.83
Rot. Bonds2

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

1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole (PubChem CID 67837598) has the molecular formula C6H5N9 and a molecular weight of 203.17 g/mol. Its IUPAC name is 1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole
PubChem CID67837598
Molecular FormulaC6H5N9
Molecular Weight203.17 g/mol
Exact Mass203.07
IUPAC Name1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole
SMILESc1n[nH]c(-c2ncnn2-c2ncn[nH]2)n1
InChIInChI=1S/C6H5N9/c1-7-4(13-10-1)5-8-3-12-15(5)6-9-2-11-14-6/h1-3H,(H,7,10,13)(H,9,11,14)
InChIKeyVXAXHTWOEXUUFJ-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 1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole?
The IUPAC name of 1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole (CID 67837598) is 1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole.
What is the SMILES notation for 1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole?
The canonical SMILES for 1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole is c1n[nH]c(-c2ncnn2-c2ncn[nH]2)n1.
What is the InChIKey of 1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole?
The InChIKey is VXAXHTWOEXUUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N9/c1-7-4(13-10-1)5-8-3-12-15(5)6-9-2-11-14-6/h1-3H,(H,7,10,13)(H,9,11,14).
What are the key properties of 1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole?
1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-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 1,5-bis(1H-1,2,4-triazol-5-yl)-1,2,4-triazole is sourced from PubChem (CID 67837598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).