5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid

C9H15N3O2 — CID 61346344

IUPAC5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid
SMILESCCc1n[nH]c(CCCCC(=O)O)n1
InChIInChI=1S/C9H15N3O2/c1-2-7-10-8(12-11-7)5-3-4-6-9(13)14/h2-6H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyYXFLKRPFIRCZTQ-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.16
Rot. Bonds6

About 5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid

5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid (PubChem CID 61346344) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid
PubChem CID61346344
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid
SMILESCCc1n[nH]c(CCCCC(=O)O)n1
InChIInChI=1S/C9H15N3O2/c1-2-7-10-8(12-11-7)5-3-4-6-9(13)14/h2-6H2,1H3,(H,13,14)(H,10,11,12)
InChIKeyYXFLKRPFIRCZTQ-UHFFFAOYSA-N
XLogP1.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid?
The IUPAC name of 5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid (CID 61346344) is 5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid.
What is the SMILES notation for 5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid?
The canonical SMILES for 5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid is CCc1n[nH]c(CCCCC(=O)O)n1.
What is the InChIKey of 5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid?
The InChIKey is YXFLKRPFIRCZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-2-7-10-8(12-11-7)5-3-4-6-9(13)14/h2-6H2,1H3,(H,13,14)(H,10,11,12).
What are the key properties of 5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid?
5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid has a molecular weight of 197.24 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-1H-1,2,4-triazol-5-yl)pentanoic acid is sourced from PubChem (CID 61346344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).