ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate

C12H19N3O2 — CID 79471297

IUPACethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nnc(C)n1C1CC1
InChIInChI=1S/C12H19N3O2/c1-5-17-11(16)12(3,4)10-14-13-8(2)15(10)9-6-7-9/h9H,5-7H2,1-4H3
InChIKeyZWRLCRKCNMNGRW-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.76
Rot. Bonds4

About ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate

ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate (PubChem CID 79471297) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate
PubChem CID79471297
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1nnc(C)n1C1CC1
InChIInChI=1S/C12H19N3O2/c1-5-17-11(16)12(3,4)10-14-13-8(2)15(10)9-6-7-9/h9H,5-7H2,1-4H3
InChIKeyZWRLCRKCNMNGRW-UHFFFAOYSA-N
XLogP1.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.76
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
2-(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)-2-fluoroacetic acid
CID 165838719
Ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoate
CID 61318926
Ethyl 3-[4-cyclopropyl-5-(3-oxobutyl)-1,2,4-triazol-3-yl]propanoate
CID 90130861
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
Ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]acetate
CID 121340272
Methyl 2-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)acetate
CID 167415997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate (CID 79471297) is ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)c1nnc(C)n1C1CC1.
What is the InChIKey of ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate?
The InChIKey is ZWRLCRKCNMNGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-5-17-11(16)12(3,4)10-14-13-8(2)15(10)9-6-7-9/h9H,5-7H2,1-4H3.
What are the key properties of ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate?
ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate has a molecular weight of 237.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)-2-methylpropanoate is sourced from PubChem (CID 79471297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).