3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid

C10H17N3O2 — CID 70631098

IUPAC3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCCCCCn1cnc(CCC(=O)O)n1
InChIInChI=1S/C10H17N3O2/c1-2-3-4-7-13-8-11-9(12-13)5-6-10(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyFRBUFNVJLOEYIR-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.49
Rot. Bonds7

About 3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid

3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 70631098) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID70631098
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCCCCCn1cnc(CCC(=O)O)n1
InChIInChI=1S/C10H17N3O2/c1-2-3-4-7-13-8-11-9(12-13)5-6-10(14)15/h8H,2-7H2,1H3,(H,14,15)
InChIKeyFRBUFNVJLOEYIR-UHFFFAOYSA-N
XLogP1.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methyl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 28064739
4-(4-Methyl-4h-1,2,4-triazol-3-yl)butanoic acid
CID 62692605
3-[4-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 83891015
3-[2-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 83891016
3-[1-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84037291
3-[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84660870
3-[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84672879
3-[2-(2-Fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84680920
3-[2-(2,2-Difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84684350
3-[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid
CID 84684351
3-[2-(2,2-Difluoropropyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid
CID 84696445
3-(1-ethyl-1H-1,2,4-triazol-5-yl)-2,2-difluoropropanoic acid
CID 165463789

Frequently Asked Questions

What is the IUPAC name of 3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid (CID 70631098) is 3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid is CCCCCn1cnc(CCC(=O)O)n1.
What is the InChIKey of 3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is FRBUFNVJLOEYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-2-3-4-7-13-8-11-9(12-13)5-6-10(14)15/h8H,2-7H2,1H3,(H,14,15).
What are the key properties of 3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid?
3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pentyl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 70631098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).