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

C10H17N3O2 — CID 61346928

IUPAC5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid
SMILESCC(C)c1n[nH]c(CCCCC(=O)O)n1
InChIInChI=1S/C10H17N3O2/c1-7(2)10-11-8(12-13-10)5-3-4-6-9(14)15/h7H,3-6H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyRHWXWNJADVRDFQ-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.73
Rot. Bonds6

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

5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid (PubChem CID 61346928) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid
PubChem CID61346928
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid
SMILESCC(C)c1n[nH]c(CCCCC(=O)O)n1
InChIInChI=1S/C10H17N3O2/c1-7(2)10-11-8(12-13-10)5-3-4-6-9(14)15/h7H,3-6H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyRHWXWNJADVRDFQ-UHFFFAOYSA-N
XLogP1.73
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.73
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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Related Compounds

2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetic acid
CID 17028193
5-(3-amino-1H-1,2,4-triazol-5-yl)pentanoic acid
CID 61347310
5-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)pentanoic acid
CID 61345746
ethane;5-ethyl-3-propan-2-yl-1H-1,2,4-triazole
CID 153344049
4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
CID 61352792
ethane-1,1-diol;hexanedioic acid
CID 160553867
4-[2-(5-methylhexyl)-6-oxo-1H-pyrimidin-4-yl]butanoic acid
CID 169492385
3-pentan-2-yl-5-propyl-1H-1,2,4-triazole
CID 61336337
1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568184
2-(5-butyl-1H-1,2,4-triazol-3-yl)-2-(2,6-dibutyl-4-methylcyclohexyl)acetic acid
CID 70903643
4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid
CID 61346351
2-[4-[(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methyl]phenyl]benzoic acid
CID 19750753

Frequently Asked Questions

What is the IUPAC name of 5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid?
The IUPAC name of 5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid (CID 61346928) is 5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid.
What is the SMILES notation for 5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid?
The canonical SMILES for 5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid is CC(C)c1n[nH]c(CCCCC(=O)O)n1.
What is the InChIKey of 5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid?
The InChIKey is RHWXWNJADVRDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-7(2)10-11-8(12-13-10)5-3-4-6-9(14)15/h7H,3-6H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid?
5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pentanoic acid is sourced from PubChem (CID 61346928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).