1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid

C12H20N4O2 — CID 79648953

IUPAC1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid
SMILESCCc1nc(CC)n(C2CCC(N)(C(=O)O)C2)n1
InChIInChI=1S/C12H20N4O2/c1-3-9-14-10(4-2)16(15-9)8-5-6-12(13,7-8)11(17)18/h8H,3-7,13H2,1-2H3,(H,17,18)
InChIKeyXNQDOTIDTWPCGS-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.91
Rot. Bonds4

About 1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid

1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid (PubChem CID 79648953) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid
PubChem CID79648953
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid
SMILESCCc1nc(CC)n(C2CCC(N)(C(=O)O)C2)n1
InChIInChI=1S/C12H20N4O2/c1-3-9-14-10(4-2)16(15-9)8-5-6-12(13,7-8)11(17)18/h8H,3-7,13H2,1-2H3,(H,17,18)
InChIKeyXNQDOTIDTWPCGS-UHFFFAOYSA-N
XLogP0.91
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid (CID 79648953) is 1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid is CCc1nc(CC)n(C2CCC(N)(C(=O)O)C2)n1.
What is the InChIKey of 1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid?
The InChIKey is XNQDOTIDTWPCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-9-14-10(4-2)16(15-9)8-5-6-12(13,7-8)11(17)18/h8H,3-7,13H2,1-2H3,(H,17,18).
What are the key properties of 1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid?
1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid has a molecular weight of 252.32 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3,5-diethyl-1,2,4-triazol-1-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79648953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).