ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate

C13H19N3O2 — CID 79471232

IUPACethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2n[nH]c(C3CCCC3)n2)CC1
InChIInChI=1S/C13H19N3O2/c1-2-18-12(17)13(7-8-13)11-14-10(15-16-11)9-5-3-4-6-9/h9H,2-8H2,1H3,(H,14,15,16)
InChIKeySBGSGRDTLBMGJJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.06
Rot. Bonds4

About ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate

ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (PubChem CID 79471232) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
PubChem CID79471232
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nameethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2n[nH]c(C3CCCC3)n2)CC1
InChIInChI=1S/C13H19N3O2/c1-2-18-12(17)13(7-8-13)11-14-10(15-16-11)9-5-3-4-6-9/h9H,2-8H2,1H3,(H,14,15,16)
InChIKeySBGSGRDTLBMGJJ-UHFFFAOYSA-N
XLogP2.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (CID 79471232) is ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is CCOC(=O)C1(c2n[nH]c(C3CCCC3)n2)CC1.
What is the InChIKey of ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The InChIKey is SBGSGRDTLBMGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-18-12(17)13(7-8-13)11-14-10(15-16-11)9-5-3-4-6-9/h9H,2-8H2,1H3,(H,14,15,16).
What are the key properties of ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 79471232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).