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

C6H9N6+ — CID 18726642

IUPAC3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium
SMILESCC1=NN=C(c2ncn[nH]2)[NH+]1C
InChIInChI=1S/C6H8N6/c1-4-9-11-6(12(4)2)5-7-3-8-10-5/h3H,1-2H3,(H,7,8,10)/p+1
InChIKeyDKBGRJWJQYVAPW-UHFFFAOYSA-O
MW165.18 g/mol
LogP-1.59
Rot. Bonds1

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

3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium (PubChem CID 18726642) has the molecular formula C6H9N6+ and a molecular weight of 165.18 g/mol. Its IUPAC name is 3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium
PubChem CID18726642
Molecular FormulaC6H9N6+
Molecular Weight165.18 g/mol
Exact Mass165.09
IUPAC Name3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium
SMILESCC1=NN=C(c2ncn[nH]2)[NH+]1C
InChIInChI=1S/C6H8N6/c1-4-9-11-6(12(4)2)5-7-3-8-10-5/h3H,1-2H3,(H,7,8,10)/p+1
InChIKeyDKBGRJWJQYVAPW-UHFFFAOYSA-O
XLogP-1.59
TPSA70.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.18
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium?
The IUPAC name of 3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium (CID 18726642) is 3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium.
What is the SMILES notation for 3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium?
The canonical SMILES for 3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium is CC1=NN=C(c2ncn[nH]2)[NH+]1C.
What is the InChIKey of 3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium?
The InChIKey is DKBGRJWJQYVAPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N6/c1-4-9-11-6(12(4)2)5-7-3-8-10-5/h3H,1-2H3,(H,7,8,10)/p+1.
What are the key properties of 3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium?
3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium has a molecular weight of 165.18 g/mol, XLogP of -1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(1H-1,2,4-triazol-5-yl)-4H-1,2,4-triazol-4-ium is sourced from PubChem (CID 18726642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).