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

C12H21N3O2 — CID 79474466

IUPACethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate
SMILESCCCn1c(C)nnc1C(CC)C(=O)OCC
InChIInChI=1S/C12H21N3O2/c1-5-8-15-9(4)13-14-11(15)10(6-2)12(16)17-7-3/h10H,5-8H2,1-4H3
InChIKeyKFIHCJSRGHBZJM-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.05
Rot. Bonds6

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

ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate (PubChem CID 79474466) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate
PubChem CID79474466
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate
SMILESCCCn1c(C)nnc1C(CC)C(=O)OCC
InChIInChI=1S/C12H21N3O2/c1-5-8-15-9(4)13-14-11(15)10(6-2)12(16)17-7-3/h10H,5-8H2,1-4H3
InChIKeyKFIHCJSRGHBZJM-UHFFFAOYSA-N
XLogP2.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-methyl-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate
CID 79474383
(1S)-2-methyl-1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butan-1-amine
CID 104900421
ethyl 2-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate
CID 79482471
ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate
CID 79471366
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate
CID 79471464
ethyl 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)butanoate
CID 79471568
ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716000
(S)-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-phenylmethanamine
CID 104899172
ethyl 2-(4-fluoro-1-propylbenzimidazol-2-yl)butanoate
CID 79480808
1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 61377430
4-[(2S)-2-amino-2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)ethyl]phenol
CID 104905977
ethyl 2-([1,2,4]triazolo[4,3-a]pyrazin-3-yl)butanoate
CID 79471998

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate (CID 79474466) is ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate is CCCn1c(C)nnc1C(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate?
The InChIKey is KFIHCJSRGHBZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-8-15-9(4)13-14-11(15)10(6-2)12(16)17-7-3/h10H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate?
ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate has a molecular weight of 239.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 79474466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).