1,3,4-trimethyl-2,4-dihydrotriazol-1-ium

C5H12N3+ — CID 139815881

IUPAC1,3,4-trimethyl-2,4-dihydrotriazol-1-ium
SMILESCC1C=[N+](C)NN1C
InChIInChI=1S/C5H12N3/c1-5-4-7(2)6-8(5)3/h4-6H,1-3H3/q+1
InChIKeyQKDSZLBUPQQFLF-UHFFFAOYSA-N
MW114.17 g/mol
LogP-0.55
Rot. Bonds

About 1,3,4-trimethyl-2,4-dihydrotriazol-1-ium

1,3,4-trimethyl-2,4-dihydrotriazol-1-ium (PubChem CID 139815881) has the molecular formula C5H12N3+ and a molecular weight of 114.17 g/mol. Its IUPAC name is 1,3,4-trimethyl-2,4-dihydrotriazol-1-ium.

Molecular Properties

Compound Name1,3,4-trimethyl-2,4-dihydrotriazol-1-ium
PubChem CID139815881
Molecular FormulaC5H12N3+
Molecular Weight114.17 g/mol
Exact Mass114.10
IUPAC Name1,3,4-trimethyl-2,4-dihydrotriazol-1-ium
SMILESCC1C=[N+](C)NN1C
InChIInChI=1S/C5H12N3/c1-5-4-7(2)6-8(5)3/h4-6H,1-3H3/q+1
InChIKeyQKDSZLBUPQQFLF-UHFFFAOYSA-N
XLogP-0.55
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,3,4-trimethyl-2,4-dihydrotriazol-1-ium?
The IUPAC name of 1,3,4-trimethyl-2,4-dihydrotriazol-1-ium (CID 139815881) is 1,3,4-trimethyl-2,4-dihydrotriazol-1-ium.
What is the SMILES notation for 1,3,4-trimethyl-2,4-dihydrotriazol-1-ium?
The canonical SMILES for 1,3,4-trimethyl-2,4-dihydrotriazol-1-ium is CC1C=[N+](C)NN1C.
What is the InChIKey of 1,3,4-trimethyl-2,4-dihydrotriazol-1-ium?
The InChIKey is QKDSZLBUPQQFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N3/c1-5-4-7(2)6-8(5)3/h4-6H,1-3H3/q+1.
What are the key properties of 1,3,4-trimethyl-2,4-dihydrotriazol-1-ium?
1,3,4-trimethyl-2,4-dihydrotriazol-1-ium has a molecular weight of 114.17 g/mol, XLogP of -0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-2,4-dihydrotriazol-1-ium is sourced from PubChem (CID 139815881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).