ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate

C14H25N3O2 — CID 79471684

IUPACethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate
SMILESCCOC(=O)C(c1nc(CC(C)C)nn1C)C(C)C
InChIInChI=1S/C14H25N3O2/c1-7-19-14(18)12(10(4)5)13-15-11(8-9(2)3)16-17(13)6/h9-10,12H,7-8H2,1-6H3
InChIKeyJCWJESOIXVDSRZ-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.32
Rot. Bonds6

About ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate

ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate (PubChem CID 79471684) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate
PubChem CID79471684
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nameethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate
SMILESCCOC(=O)C(c1nc(CC(C)C)nn1C)C(C)C
InChIInChI=1S/C14H25N3O2/c1-7-19-14(18)12(10(4)5)13-15-11(8-9(2)3)16-17(13)6/h9-10,12H,7-8H2,1-6H3
InChIKeyJCWJESOIXVDSRZ-UHFFFAOYSA-N
XLogP2.32
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Ethyl-3-(ethoxycarbonyl)methyl-5-methyl-1h-1,2,4-triazole
CID 85859134
1-Ethyl-3-(ethoxycarbonyl)methyl-4,5-dimethyl-1h-1,2,4-triazol-4-ium iodide
CID 176452995
1,4-Diethyl-3-(ethoxycarbonyl)methyl-5-methyl-1h-1,2,4-triazol-4-ium iodide
CID 176453006
1-Ethyl-4-isopropyl-3-(ethoxycarbonyl)methyl-5-methyl-1h-1,2,4-triazol-4-ium iodide
CID 176453016
4-Butyl-3-(ethoxycarbonyl)methyl-1-ethyl-5-methyl-1h-1,2,4-triazol-4-ium iodide
CID 176453034
Ethyl 3-(1-methyl-1,2,4-triazol-3-yl)propanoate
CID 57708854
Methyl 2-(1,5-dimethyl-1,2,4-triazol-3-yl)acetate
CID 57742264
Ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate
CID 61318926
Ethyl 2-(3-(tert-butyl)-1-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl)acetate
CID 118343997
Ethyl 2-(5-(tert-butyl)-1-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl)acetate
CID 118344001
2-[5-Tert-butyl-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]butanoic acid
CID 118448967
Methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate
CID 121340087

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate?
The IUPAC name of ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate (CID 79471684) is ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate is CCOC(=O)C(c1nc(CC(C)C)nn1C)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate?
The InChIKey is JCWJESOIXVDSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-7-19-14(18)12(10(4)5)13-15-11(8-9(2)3)16-17(13)6/h9-10,12H,7-8H2,1-6H3.
What are the key properties of ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate?
ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate has a molecular weight of 267.37 g/mol, XLogP of 2.32, 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-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate is sourced from PubChem (CID 79471684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).