3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate

C6H11N3O3 — CID 75531250

IUPAC3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate
SMILESCc1nc(CCC(=O)O)n[nH]1.O
InChIInChI=1S/C6H9N3O2.H2O/c1-4-7-5(9-8-4)2-3-6(10)11;/h2-3H2,1H3,(H,10,11)(H,7,8,9);1H2
InChIKeyLMXINBCGVPCEIL-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.69
Rot. Bonds3

About 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate

3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate (PubChem CID 75531250) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate
PubChem CID75531250
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate
SMILESCc1nc(CCC(=O)O)n[nH]1.O
InChIInChI=1S/C6H9N3O2.H2O/c1-4-7-5(9-8-4)2-3-6(10)11;/h2-3H2,1H3,(H,10,11)(H,7,8,9);1H2
InChIKeyLMXINBCGVPCEIL-UHFFFAOYSA-N
XLogP-0.69
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate (CID 75531250) is 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate is Cc1nc(CCC(=O)O)n[nH]1.O.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate?
The InChIKey is LMXINBCGVPCEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.H2O/c1-4-7-5(9-8-4)2-3-6(10)11;/h2-3H2,1H3,(H,10,11)(H,7,8,9);1H2.
What are the key properties of 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate?
3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate has a molecular weight of 173.17 g/mol, XLogP of -0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate is sourced from PubChem (CID 75531250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).