2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid

C14H23N3O4 — CID 103974143

IUPAC2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid
SMILESCCCn1ncnc1CC(CCC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C14H23N3O4/c1-4-7-14(12(18)19,13(20)21-6-3)9-11-15-10-16-17(11)8-5-2/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeySRLVJNQJIKNNHL-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.66
Rot. Bonds9

About 2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid

2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid (PubChem CID 103974143) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid
PubChem CID103974143
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid
SMILESCCCn1ncnc1CC(CCC)(C(=O)O)C(=O)OCC
InChIInChI=1S/C14H23N3O4/c1-4-7-14(12(18)19,13(20)21-6-3)9-11-15-10-16-17(11)8-5-2/h10H,4-9H2,1-3H3,(H,18,19)
InChIKeySRLVJNQJIKNNHL-UHFFFAOYSA-N
XLogP1.66
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid (CID 103974143) is 2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid is CCCn1ncnc1CC(CCC)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid?
The InChIKey is SRLVJNQJIKNNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-4-7-14(12(18)19,13(20)21-6-3)9-11-15-10-16-17(11)8-5-2/h10H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid?
2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid has a molecular weight of 297.36 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid is sourced from PubChem (CID 103974143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).