ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate

C12H20N4O2 — CID 79571411

IUPACethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N)CCCC1CCn1cncn1
InChIInChI=1S/C12H20N4O2/c1-2-18-11(17)12(13)6-3-4-10(12)5-7-16-9-14-8-15-16/h8-10H,2-7,13H2,1H3
InChIKeyKHPKYRKKVUWQMV-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.73
Rot. Bonds5

About ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate

ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate (PubChem CID 79571411) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
PubChem CID79571411
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nameethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(N)CCCC1CCn1cncn1
InChIInChI=1S/C12H20N4O2/c1-2-18-11(17)12(13)6-3-4-10(12)5-7-16-9-14-8-15-16/h8-10H,2-7,13H2,1H3
InChIKeyKHPKYRKKVUWQMV-UHFFFAOYSA-N
XLogP0.73
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate (CID 79571411) is ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate is CCOC(=O)C1(N)CCCC1CCn1cncn1.
What is the InChIKey of ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate?
The InChIKey is KHPKYRKKVUWQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-2-18-11(17)12(13)6-3-4-10(12)5-7-16-9-14-8-15-16/h8-10H,2-7,13H2,1H3.
What are the key properties of ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate?
ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate has a molecular weight of 252.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79571411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).