1-butan-2-yl-1,4-dimethyltriazol-1-ium

C8H16N3+ — CID 91168052

IUPAC1-butan-2-yl-1,4-dimethyltriazol-1-ium
SMILESCCC(C)[N+]1(C)C=C(C)N=N1
InChIInChI=1S/C8H16N3/c1-5-8(3)11(4)6-7(2)9-10-11/h6,8H,5H2,1-4H3/q+1
InChIKeyVXJPQLMYYMZBFL-UHFFFAOYSA-N
MW154.24 g/mol
LogP2.47
Rot. Bonds2

About 1-butan-2-yl-1,4-dimethyltriazol-1-ium

1-butan-2-yl-1,4-dimethyltriazol-1-ium (PubChem CID 91168052) has the molecular formula C8H16N3+ and a molecular weight of 154.24 g/mol. Its IUPAC name is 1-butan-2-yl-1,4-dimethyltriazol-1-ium.

Molecular Properties

Compound Name1-butan-2-yl-1,4-dimethyltriazol-1-ium
PubChem CID91168052
Molecular FormulaC8H16N3+
Molecular Weight154.24 g/mol
Exact Mass154.13
IUPAC Name1-butan-2-yl-1,4-dimethyltriazol-1-ium
SMILESCCC(C)[N+]1(C)C=C(C)N=N1
InChIInChI=1S/C8H16N3/c1-5-8(3)11(4)6-7(2)9-10-11/h6,8H,5H2,1-4H3/q+1
InChIKeyVXJPQLMYYMZBFL-UHFFFAOYSA-N
XLogP2.47
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 52.47
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

1,1,4-Trimethyltriazol-1-ium
CID 22709247
1-Ethyl-5-methyl-1-propan-2-yltriazol-1-ium
CID 91524746
1-butan-2-yl-3,4-dimethyl-2H-triazole
CID 91535523
1-Ethyl-1,4-dimethyltriazol-1-ium
CID 91807255
2-[dimethylamino(methyl)amino]-N,N-dimethylprop-1-en-1-amine
CID 137467183
(Z)-1-N,2-N,2-N-trimethyl-1-N-propylprop-1-ene-1,2-diamine
CID 146563282
1,1,5-Trimethyltriazol-1-ium
CID 147267260
(Z)-1-N,2-N,2-N-trimethyl-1-N-propan-2-ylprop-1-ene-1,2-diamine
CID 170239412

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-1,4-dimethyltriazol-1-ium?
The IUPAC name of 1-butan-2-yl-1,4-dimethyltriazol-1-ium (CID 91168052) is 1-butan-2-yl-1,4-dimethyltriazol-1-ium.
What is the SMILES notation for 1-butan-2-yl-1,4-dimethyltriazol-1-ium?
The canonical SMILES for 1-butan-2-yl-1,4-dimethyltriazol-1-ium is CCC(C)[N+]1(C)C=C(C)N=N1.
What is the InChIKey of 1-butan-2-yl-1,4-dimethyltriazol-1-ium?
The InChIKey is VXJPQLMYYMZBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N3/c1-5-8(3)11(4)6-7(2)9-10-11/h6,8H,5H2,1-4H3/q+1.
What are the key properties of 1-butan-2-yl-1,4-dimethyltriazol-1-ium?
1-butan-2-yl-1,4-dimethyltriazol-1-ium has a molecular weight of 154.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1,4-dimethyltriazol-1-ium is sourced from PubChem (CID 91168052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).