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

C7H6N8 — CID 69001453

IUPAC3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole
SMILESC1=NC(c2ncc[nH]2)(c2ncn[nH]2)N=N1
InChIInChI=1S/C7H6N8/c1-2-9-5(8-1)7(11-4-13-15-7)6-10-3-12-14-6/h1-4H,(H,8,9)(H,10,12,14)
InChIKeyZTSDGHWZXFOETR-UHFFFAOYSA-N
MW202.18 g/mol
LogP0.22
Rot. Bonds2

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

3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole (PubChem CID 69001453) has the molecular formula C7H6N8 and a molecular weight of 202.18 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole
PubChem CID69001453
Molecular FormulaC7H6N8
Molecular Weight202.18 g/mol
Exact Mass202.07
IUPAC Name3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole
SMILESC1=NC(c2ncc[nH]2)(c2ncn[nH]2)N=N1
InChIInChI=1S/C7H6N8/c1-2-9-5(8-1)7(11-4-13-15-7)6-10-3-12-14-6/h1-4H,(H,8,9)(H,10,12,14)
InChIKeyZTSDGHWZXFOETR-UHFFFAOYSA-N
XLogP0.22
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole?
The IUPAC name of 3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole (CID 69001453) is 3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole?
The canonical SMILES for 3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole is C1=NC(c2ncc[nH]2)(c2ncn[nH]2)N=N1.
What is the InChIKey of 3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole?
The InChIKey is ZTSDGHWZXFOETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N8/c1-2-9-5(8-1)7(11-4-13-15-7)6-10-3-12-14-6/h1-4H,(H,8,9)(H,10,12,14).
What are the key properties of 3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole?
3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole has a molecular weight of 202.18 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-triazole is sourced from PubChem (CID 69001453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).