4,5-dimethyl-1H-1,2,4-triazol-4-ium

C4H8N3+ — CID 20680324

IUPAC4,5-dimethyl-1H-1,2,4-triazol-4-ium
SMILESCc1[nH]nc[n+]1C
InChIInChI=1S/C4H7N3/c1-4-6-5-3-7(4)2/h3H,1-2H3/p+1
InChIKeyQBDXSEYWEKKYSH-UHFFFAOYSA-O
MW98.13 g/mol
LogP-0.46
Rot. Bonds

About 4,5-dimethyl-1H-1,2,4-triazol-4-ium

4,5-dimethyl-1H-1,2,4-triazol-4-ium (PubChem CID 20680324) has the molecular formula C4H8N3+ and a molecular weight of 98.13 g/mol. Its IUPAC name is 4,5-dimethyl-1H-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4,5-dimethyl-1H-1,2,4-triazol-4-ium
PubChem CID20680324
Molecular FormulaC4H8N3+
Molecular Weight98.13 g/mol
Exact Mass98.07
IUPAC Name4,5-dimethyl-1H-1,2,4-triazol-4-ium
SMILESCc1[nH]nc[n+]1C
InChIInChI=1S/C4H7N3/c1-4-6-5-3-7(4)2/h3H,1-2H3/p+1
InChIKeyQBDXSEYWEKKYSH-UHFFFAOYSA-O
XLogP-0.46
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.13
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1H-1,2,4-triazol-4-ium?
The IUPAC name of 4,5-dimethyl-1H-1,2,4-triazol-4-ium (CID 20680324) is 4,5-dimethyl-1H-1,2,4-triazol-4-ium.
What is the SMILES notation for 4,5-dimethyl-1H-1,2,4-triazol-4-ium?
The canonical SMILES for 4,5-dimethyl-1H-1,2,4-triazol-4-ium is Cc1[nH]nc[n+]1C.
What is the InChIKey of 4,5-dimethyl-1H-1,2,4-triazol-4-ium?
The InChIKey is QBDXSEYWEKKYSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7N3/c1-4-6-5-3-7(4)2/h3H,1-2H3/p+1.
What are the key properties of 4,5-dimethyl-1H-1,2,4-triazol-4-ium?
4,5-dimethyl-1H-1,2,4-triazol-4-ium has a molecular weight of 98.13 g/mol, XLogP of -0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1H-1,2,4-triazol-4-ium is sourced from PubChem (CID 20680324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).