1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium

C16H31N6+ — CID 157157353

IUPAC1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium
SMILESCC(C)c1cn(C(C)C)nn1.CC(C)c1cn[nH][n+]1C(C)C
InChIInChI=1S/2C8H15N3/c1-6(2)8-5-11(7(3)4)10-9-8;1-6(2)8-5-9-10-11(8)7(3)4/h2*5-7H,1-4H3/p+1
InChIKeyQQJKBZBGIFLCOM-UHFFFAOYSA-O
MW307.47 g/mol
LogP3.38
Rot. Bonds4

About 1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium

1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium (PubChem CID 157157353) has the molecular formula C16H31N6+ and a molecular weight of 307.47 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium.

Molecular Properties

Compound Name1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium
PubChem CID157157353
Molecular FormulaC16H31N6+
Molecular Weight307.47 g/mol
Exact Mass307.26
IUPAC Name1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium
SMILESCC(C)c1cn(C(C)C)nn1.CC(C)c1cn[nH][n+]1C(C)C
InChIInChI=1S/2C8H15N3/c1-6(2)8-5-11(7(3)4)10-9-8;1-6(2)8-5-9-10-11(8)7(3)4/h2*5-7H,1-4H3/p+1
InChIKeyQQJKBZBGIFLCOM-UHFFFAOYSA-O
XLogP3.38
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(1-propan-2-yltriazol-4-yl)ethanol
CID 124596958
2,4-dimethylpentane;bis(1,4-di(propan-2-yl)triazole);bis(1,5-di(propan-2-yl)triazole)
CID 158086166
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,6-di(propan-2-yl)pyridazine;bis(1,4-di(propan-2-yl)triazole)
CID 163923227
3,5-di(propan-2-yl)-3H-pyrazole;1,4-di(propan-2-yl)triazole
CID 165046807
1-[1-(1-iodoethyl)triazol-4-yl]ethanol
CID 170178991
trimethyl-(1-propan-2-yltriazol-4-yl)silane
CID 140904244
(1S)-1-(1-butan-2-yltriazol-4-yl)ethanamine
CID 130567529
1-propan-2-yl-4-propan-2-ylsulfanyltriazole
CID 170416491
(4-propan-2-yltriazol-1-yl)methylphosphane
CID 59576295
2-[4-(1-hydroxyethyl)triazol-1-yl]-N,N-dimethylpropanamide
CID 81444021
4-[amino(dimethyl)-λ4-sulfanyl]-1-propan-2-yltriazole
CID 123770086
5-chloro-N-(1-propan-2-yltriazol-4-yl)pyridin-2-amine
CID 165417293

Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium?
The IUPAC name of 1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium (CID 157157353) is 1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium.
What is the SMILES notation for 1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium?
The canonical SMILES for 1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium is CC(C)c1cn(C(C)C)nn1.CC(C)c1cn[nH][n+]1C(C)C.
What is the InChIKey of 1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium?
The InChIKey is QQJKBZBGIFLCOM-UHFFFAOYSA-O. The full InChI is InChI=1S/2C8H15N3/c1-6(2)8-5-11(7(3)4)10-9-8;1-6(2)8-5-9-10-11(8)7(3)4/h2*5-7H,1-4H3/p+1.
What are the key properties of 1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium?
1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium has a molecular weight of 307.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)triazole;1,5-di(propan-2-yl)-2H-triazol-1-ium is sourced from PubChem (CID 157157353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).