1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

C12H18N4O4 — CID 104816604

IUPAC1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCCOc1n[nH]c(NC(=O)CC2(C(=O)O)CCCC2)n1
InChIInChI=1S/C12H18N4O4/c1-2-20-11-14-10(15-16-11)13-8(17)7-12(9(18)19)5-3-4-6-12/h2-7H2,1H3,(H,18,19)(H2,13,14,15,16,17)
InChIKeyBATSWWQZVOPDKY-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.18
Rot. Bonds6

About 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 104816604) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID104816604
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCCOc1n[nH]c(NC(=O)CC2(C(=O)O)CCCC2)n1
InChIInChI=1S/C12H18N4O4/c1-2-20-11-14-10(15-16-11)13-8(17)7-12(9(18)19)5-3-4-6-12/h2-7H2,1H3,(H,18,19)(H2,13,14,15,16,17)
InChIKeyBATSWWQZVOPDKY-UHFFFAOYSA-N
XLogP1.18
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 104816604) is 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is CCOc1n[nH]c(NC(=O)CC2(C(=O)O)CCCC2)n1.
What is the InChIKey of 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is BATSWWQZVOPDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-2-20-11-14-10(15-16-11)13-8(17)7-12(9(18)19)5-3-4-6-12/h2-7H2,1H3,(H,18,19)(H2,13,14,15,16,17).
What are the key properties of 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 104816604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).