5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine

C6H9N7 — CID 62792866

IUPAC5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine
SMILESCc1nnc(-c2nc(N)n[nH]2)n1C
InChIInChI=1S/C6H9N7/c1-3-9-11-5(13(3)2)4-8-6(7)12-10-4/h1-2H3,(H3,7,8,10,12)
InChIKeyJXAUUJKAROPUQH-UHFFFAOYSA-N
MW179.19 g/mol
LogP-0.51
Rot. Bonds1

About 5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine

5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine (PubChem CID 62792866) has the molecular formula C6H9N7 and a molecular weight of 179.19 g/mol. Its IUPAC name is 5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine
PubChem CID62792866
Molecular FormulaC6H9N7
Molecular Weight179.19 g/mol
Exact Mass179.09
IUPAC Name5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine
SMILESCc1nnc(-c2nc(N)n[nH]2)n1C
InChIInChI=1S/C6H9N7/c1-3-9-11-5(13(3)2)4-8-6(7)12-10-4/h1-2H3,(H3,7,8,10,12)
InChIKeyJXAUUJKAROPUQH-UHFFFAOYSA-N
XLogP-0.51
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine (CID 62792866) is 5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine is Cc1nnc(-c2nc(N)n[nH]2)n1C.
What is the InChIKey of 5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine?
The InChIKey is JXAUUJKAROPUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N7/c1-3-9-11-5(13(3)2)4-8-6(7)12-10-4/h1-2H3,(H3,7,8,10,12).
What are the key properties of 5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine?
5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine has a molecular weight of 179.19 g/mol, XLogP of -0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethyl-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 62792866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).