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

C13H21N3O2 — CID 79471556

IUPACethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1nncn1C1CC1
InChIInChI=1S/C13H21N3O2/c1-4-18-13(17)11(7-9(2)3)12-15-14-8-16(12)10-5-6-10/h8-11H,4-7H2,1-3H3
InChIKeyKJYFRVVMNWSWIV-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.31
Rot. Bonds6

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

ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpentanoate (PubChem CID 79471556) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpentanoate
PubChem CID79471556
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1nncn1C1CC1
InChIInChI=1S/C13H21N3O2/c1-4-18-13(17)11(7-9(2)3)12-15-14-8-16(12)10-5-6-10/h8-11H,4-7H2,1-3H3
InChIKeyKJYFRVVMNWSWIV-UHFFFAOYSA-N
XLogP2.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.31
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)-4-methylpentanoate?
The IUPAC name of ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpentanoate (CID 79471556) is ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)c1nncn1C1CC1.
What is the InChIKey of ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpentanoate?
The InChIKey is KJYFRVVMNWSWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-18-13(17)11(7-9(2)3)12-15-14-8-16(12)10-5-6-10/h8-11H,4-7H2,1-3H3.
What are the key properties of ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpentanoate?
ethyl 2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-methylpentanoate has a molecular weight of 251.33 g/mol, XLogP of 2.31, 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)-4-methylpentanoate is sourced from PubChem (CID 79471556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).