ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate

C12H19N3O2 — CID 79471271

IUPACethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nncn1C1CC1
InChIInChI=1S/C12H19N3O2/c1-3-5-10(12(16)17-4-2)11-14-13-8-15(11)9-6-7-9/h8-10H,3-7H2,1-2H3
InChIKeyQNLPIEFPCIWRGU-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.06
Rot. Bonds6

About ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate

ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate (PubChem CID 79471271) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate
PubChem CID79471271
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nncn1C1CC1
InChIInChI=1S/C12H19N3O2/c1-3-5-10(12(16)17-4-2)11-14-13-8-15(11)9-6-7-9/h8-10H,3-7H2,1-2H3
InChIKeyQNLPIEFPCIWRGU-UHFFFAOYSA-N
XLogP2.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate?
The IUPAC name of ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate (CID 79471271) is ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate.
What is the SMILES notation for ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate?
The canonical SMILES for ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate is CCCC(C(=O)OCC)c1nncn1C1CC1.
What is the InChIKey of ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate?
The InChIKey is QNLPIEFPCIWRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-5-10(12(16)17-4-2)11-14-13-8-15(11)9-6-7-9/h8-10H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate?
ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate has a molecular weight of 237.30 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)pentanoate is sourced from PubChem (CID 79471271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).