1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium

C6H12N3+ — CID 134850922

IUPAC1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium
SMILESCCn1c[n+](C)c(C)n1
InChIInChI=1S/C6H12N3/c1-4-9-5-8(3)6(2)7-9/h5H,4H2,1-3H3/q+1
InChIKeyMUXGWWFBNDOAET-UHFFFAOYSA-N
MW126.18 g/mol
LogP0.04
Rot. Bonds1

About 1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium

1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium (PubChem CID 134850922) has the molecular formula C6H12N3+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium
PubChem CID134850922
Molecular FormulaC6H12N3+
Molecular Weight126.18 g/mol
Exact Mass126.10
IUPAC Name1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium
SMILESCCn1c[n+](C)c(C)n1
InChIInChI=1S/C6H12N3/c1-4-9-5-8(3)6(2)7-9/h5H,4H2,1-3H3/q+1
InChIKeyMUXGWWFBNDOAET-UHFFFAOYSA-N
XLogP0.04
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-4H-1,2,4-triazole
CID 12217053
3-Ethynyl-1-methyl-1H-1,2,4-triazole
CID 12201383
(4-methyl-4H-1,2,4-triazol-3-yl)methanamine
CID 21744036
methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine
CID 23005312
5-Chloro-1,3-dimethyl-1H-1,2,4-triazole
CID 143397
1H-1,2,4-triazole, 5-methyl-1-(1-pyrrolidinylmethyl)-
CID 638978
3-chloro-4,5-dimethyl-4H-1,2,4-triazole
CID 143390
4-ethyl-3-methyl-4H-1,2,4-triazole
CID 12278549
(1-methyl-1H-1,2,4-triazol-3-yl)methanamine hydrochloride
CID 18314526
(1-methyl-1H-1,2,4-triazol-5-yl)methanamine
CID 18330011
4-Methyl-3-(1-methylethyl)-4H-1,2,4-triazole
CID 18338545
3-ethyl-4-methyl-4H-1,2,4-triazole
CID 18726713

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium?
The IUPAC name of 1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium (CID 134850922) is 1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium?
The canonical SMILES for 1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium is CCn1c[n+](C)c(C)n1.
What is the InChIKey of 1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium?
The InChIKey is MUXGWWFBNDOAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N3/c1-4-9-5-8(3)6(2)7-9/h5H,4H2,1-3H3/q+1.
What are the key properties of 1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium?
1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium has a molecular weight of 126.18 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4-dimethyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 134850922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).