2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid

C7H12N3O2+ — CID 123275409

IUPAC2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid
SMILESCC(C)n1cc[n+](CC(=O)O)n1
InChIInChI=1S/C7H11N3O2/c1-6(2)10-4-3-9(8-10)5-7(11)12/h3-4,6H,5H2,1-2H3/p+1
InChIKeyRZQUKILPCXULHM-UHFFFAOYSA-O
MW170.19 g/mol
LogP-0.16
Rot. Bonds3

About 2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid

2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid (PubChem CID 123275409) has the molecular formula C7H12N3O2+ and a molecular weight of 170.19 g/mol. Its IUPAC name is 2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid
PubChem CID123275409
Molecular FormulaC7H12N3O2+
Molecular Weight170.19 g/mol
Exact Mass170.09
IUPAC Name2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid
SMILESCC(C)n1cc[n+](CC(=O)O)n1
InChIInChI=1S/C7H11N3O2/c1-6(2)10-4-3-9(8-10)5-7(11)12/h3-4,6H,5H2,1-2H3/p+1
InChIKeyRZQUKILPCXULHM-UHFFFAOYSA-O
XLogP-0.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-1,2,3-triazol-1-yl)acetic acid
CID 19018499
2-(4-(123I)iodotriazol-1-yl)acetic acid
CID 70694845
2-(4-iodo-1H-1,2,3-triazol-1-yl)acetic acid
CID 77914956
3,3-dimethyl-2-(1H-1,2,3-triazol-1-yl)butanoic acid
CID 155820116
2-methyl-2-(1H-1,2,3-triazol-1-yl)propanoic acid hydrochloride
CID 165944896
2-(1H-1,2,3-triazol-1-yl)propanoic acid hydrochloride
CID 165946166
Ethyl 2-(1H-1,2,3-triazol-1-YL)acetate
CID 10103365
Methyl 1H-1,2,3-triazol-1-ylacetate
CID 72218457
2-(1H-1,2,3-triazol-1-yl)propanoic acid
CID 20313041
2-methyl-2-(1H-1,2,3-triazol-1-yl)propanoic acid
CID 82512091
1,3-Diethyl-1h-1,2,3-triazol-3-ium acetate
CID 166624690
1-Ethyl-3-methyl-1,2,3-triazolium acetate
CID 171365700

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid?
The IUPAC name of 2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid (CID 123275409) is 2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid?
The canonical SMILES for 2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid is CC(C)n1cc[n+](CC(=O)O)n1.
What is the InChIKey of 2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid?
The InChIKey is RZQUKILPCXULHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11N3O2/c1-6(2)10-4-3-9(8-10)5-7(11)12/h3-4,6H,5H2,1-2H3/p+1.
What are the key properties of 2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid?
2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid has a molecular weight of 170.19 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-yltriazol-1-ium-1-yl)acetic acid is sourced from PubChem (CID 123275409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).