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

C11H19N3O2 — CID 61377067

IUPAC5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid
SMILESCc1nnc(CCCCC(=O)O)n1C(C)C
InChIInChI=1S/C11H19N3O2/c1-8(2)14-9(3)12-13-10(14)6-4-5-7-11(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyCDSMPOGQYZEQEY-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.96
Rot. Bonds6

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

5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid (PubChem CID 61377067) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid.

Molecular Properties

Compound Name5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid
PubChem CID61377067
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid
SMILESCc1nnc(CCCCC(=O)O)n1C(C)C
InChIInChI=1S/C11H19N3O2/c1-8(2)14-9(3)12-13-10(14)6-4-5-7-11(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyCDSMPOGQYZEQEY-UHFFFAOYSA-N
XLogP1.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid?
The IUPAC name of 5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid (CID 61377067) is 5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid.
What is the SMILES notation for 5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid?
The canonical SMILES for 5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid is Cc1nnc(CCCCC(=O)O)n1C(C)C.
What is the InChIKey of 5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid?
The InChIKey is CDSMPOGQYZEQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-8(2)14-9(3)12-13-10(14)6-4-5-7-11(15)16/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid?
5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)pentanoic acid is sourced from PubChem (CID 61377067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).