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

C4H4N6 — CID 22639477

IUPAC5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole
SMILESc1n[nH]c(-c2ncn[nH]2)n1
InChIInChI=1S/C4H4N6/c1-5-3(9-7-1)4-6-2-8-10-4/h1-2H,(H,5,7,9)(H,6,8,10)
InChIKeyHDTCWWBNODPRQA-UHFFFAOYSA-N
MW136.12 g/mol
LogP-0.41
Rot. Bonds1

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

5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole (PubChem CID 22639477) has the molecular formula C4H4N6 and a molecular weight of 136.12 g/mol. Its IUPAC name is 5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole
PubChem CID22639477
Molecular FormulaC4H4N6
Molecular Weight136.12 g/mol
Exact Mass136.05
IUPAC Name5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole
SMILESc1n[nH]c(-c2ncn[nH]2)n1
InChIInChI=1S/C4H4N6/c1-5-3(9-7-1)4-6-2-8-10-4/h1-2H,(H,5,7,9)(H,6,8,10)
InChIKeyHDTCWWBNODPRQA-UHFFFAOYSA-N
XLogP-0.41
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.12
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole (CID 22639477) is 5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole is c1n[nH]c(-c2ncn[nH]2)n1.
What is the InChIKey of 5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole?
The InChIKey is HDTCWWBNODPRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N6/c1-5-3(9-7-1)4-6-2-8-10-4/h1-2H,(H,5,7,9)(H,6,8,10).
What are the key properties of 5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole?
5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole has a molecular weight of 136.12 g/mol, XLogP of -0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 22639477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).