ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate

C13H23N3O2 — CID 79474383

IUPACethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate
SMILESCCCn1c(C)nnc1C(C(=O)OCC)C(C)C
InChIInChI=1S/C13H23N3O2/c1-6-8-16-10(5)14-15-12(16)11(9(3)4)13(17)18-7-2/h9,11H,6-8H2,1-5H3
InChIKeySNWPMCXGVBYHCJ-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.30
Rot. Bonds6

About ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate

ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate (PubChem CID 79474383) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate
PubChem CID79474383
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate
SMILESCCCn1c(C)nnc1C(C(=O)OCC)C(C)C
InChIInChI=1S/C13H23N3O2/c1-6-8-16-10(5)14-15-12(16)11(9(3)4)13(17)18-7-2/h9,11H,6-8H2,1-5H3
InChIKeySNWPMCXGVBYHCJ-UHFFFAOYSA-N
XLogP2.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate
CID 79474466
(1S)-2-methyl-1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butan-1-amine
CID 104900421
ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate
CID 79471684
ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716000
ethyl 3-methyl-2-(1-methylbenzimidazol-2-yl)butanoate
CID 79474556
ethyl 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate
CID 79482471
ethyl 3-methyl-2-(4-phenyl-1,2,4-triazol-3-yl)butanoate
CID 79472323
(S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 104899172
4-[(2S)-2-amino-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)ethyl]phenol
CID 104905977
ethyl 2-(1-propylbenzimidazol-2-yl)propanoate
CID 79475436
methyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79734088
2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 654957

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate (CID 79474383) is ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate is CCCn1c(C)nnc1C(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate?
The InChIKey is SNWPMCXGVBYHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-8-16-10(5)14-15-12(16)11(9(3)4)13(17)18-7-2/h9,11H,6-8H2,1-5H3.
What are the key properties of ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate?
ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate has a molecular weight of 253.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 79474383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).