1,1,4-trimethyltriazol-1-ium

C5H10N3+ — CID 22709247

IUPAC1,1,4-trimethyltriazol-1-ium
SMILESCC1=C[N+](C)(C)N=N1
InChIInChI=1S/C5H10N3/c1-5-4-8(2,3)7-6-5/h4H,1-3H3/q+1
InChIKeyCRKPSEYCUNUOBJ-UHFFFAOYSA-N
MW112.16 g/mol
LogP1.30
Rot. Bonds

About 1,1,4-trimethyltriazol-1-ium

1,1,4-trimethyltriazol-1-ium (PubChem CID 22709247) has the molecular formula C5H10N3+ and a molecular weight of 112.16 g/mol. Its IUPAC name is 1,1,4-trimethyltriazol-1-ium.

Molecular Properties

Compound Name1,1,4-trimethyltriazol-1-ium
PubChem CID22709247
Molecular FormulaC5H10N3+
Molecular Weight112.16 g/mol
Exact Mass112.09
IUPAC Name1,1,4-trimethyltriazol-1-ium
SMILESCC1=C[N+](C)(C)N=N1
InChIInChI=1S/C5H10N3/c1-5-4-8(2,3)7-6-5/h4H,1-3H3/q+1
InChIKeyCRKPSEYCUNUOBJ-UHFFFAOYSA-N
XLogP1.30
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.16
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-diazenyl-N-(2-fluoroethyl)-N-methylprop-1-en-1-amine
CID 143952189
2-diazenyl-N,N-dimethylprop-1-en-1-amine
CID 57010386
(E)-1-N,1-N,2-N,2-N-tetramethylprop-1-ene-1,2-diamine
CID 57597119
(E)-1-isocyano-N,N-dimethylprop-1-en-2-amine
CID 59297072
4,6-Dimethyl-3-methylidene-1,2,4-triazine
CID 60079398
1-N,1-N,2-N,2-N-tetramethylprop-1-ene-1,2-diamine
CID 76115400
1-Butan-2-yl-1,4-dimethyltriazol-1-ium
CID 91168052
1-Ethyl-5-methyl-1-propan-2-yltriazol-1-ium
CID 91524746
1-Ethyl-3-methyldiazet-1-ium
CID 91532349
1-Ethyl-1,4-dimethyltriazol-1-ium
CID 91807255
N-methyl-N-(prop-1-en-2-yldiazenyl)ethanamine
CID 118508319
N-methyl-N-(prop-1-en-2-yldiazenyl)methanamine
CID 123351575

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethyltriazol-1-ium?
The IUPAC name of 1,1,4-trimethyltriazol-1-ium (CID 22709247) is 1,1,4-trimethyltriazol-1-ium.
What is the SMILES notation for 1,1,4-trimethyltriazol-1-ium?
The canonical SMILES for 1,1,4-trimethyltriazol-1-ium is CC1=C[N+](C)(C)N=N1.
What is the InChIKey of 1,1,4-trimethyltriazol-1-ium?
The InChIKey is CRKPSEYCUNUOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N3/c1-5-4-8(2,3)7-6-5/h4H,1-3H3/q+1.
What are the key properties of 1,1,4-trimethyltriazol-1-ium?
1,1,4-trimethyltriazol-1-ium has a molecular weight of 112.16 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethyltriazol-1-ium is sourced from PubChem (CID 22709247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).