ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate

C13H21N3O2 — CID 79471854

IUPACethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
SMILESCCCc1nc(C2(C(=O)OCC)CCCC2)n[nH]1
InChIInChI=1S/C13H21N3O2/c1-3-7-10-14-11(16-15-10)13(8-5-6-9-13)12(17)18-4-2/h3-9H2,1-2H3,(H,14,15,16)
InChIKeyKHWXQFHKYCOQNR-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.13
Rot. Bonds5

About ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate

ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate (PubChem CID 79471854) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
PubChem CID79471854
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
SMILESCCCc1nc(C2(C(=O)OCC)CCCC2)n[nH]1
InChIInChI=1S/C13H21N3O2/c1-3-7-10-14-11(16-15-10)13(8-5-6-9-13)12(17)18-4-2/h3-9H2,1-2H3,(H,14,15,16)
InChIKeyKHWXQFHKYCOQNR-UHFFFAOYSA-N
XLogP2.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate (CID 79471854) is ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate is CCCc1nc(C2(C(=O)OCC)CCCC2)n[nH]1.
What is the InChIKey of ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate?
The InChIKey is KHWXQFHKYCOQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-7-10-14-11(16-15-10)13(8-5-6-9-13)12(17)18-4-2/h3-9H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate?
ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-propyl-1H-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 79471854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).