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

C12H19N3O2 — CID 79471414

IUPACethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCCn1c(C)nnc1C1(C(=O)OCC)CC1
InChIInChI=1S/C12H19N3O2/c1-4-8-15-9(3)13-14-10(15)12(6-7-12)11(16)17-5-2/h4-8H2,1-3H3
InChIKeyXBYWZKTUSHHTJW-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.59
Rot. Bonds5

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

ethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (PubChem CID 79471414) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
PubChem CID79471414
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCCn1c(C)nnc1C1(C(=O)OCC)CC1
InChIInChI=1S/C12H19N3O2/c1-4-8-15-9(3)13-14-10(15)12(6-7-12)11(16)17-5-2/h4-8H2,1-3H3
InChIKeyXBYWZKTUSHHTJW-UHFFFAOYSA-N
XLogP1.59
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(dimethyl-4H-1,2,4-triazol-3-yl)propanoate
CID 135395089
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-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
CID 57907459
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
Methyl 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoate
CID 121340087
Ethyl 2-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]acetate
CID 121340272
Ethyl 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoate
CID 61715713

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (CID 79471414) is ethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is CCCn1c(C)nnc1C1(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The InChIKey is XBYWZKTUSHHTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-8-15-9(3)13-14-10(15)12(6-7-12)11(16)17-5-2/h4-8H2,1-3H3.
What are the key properties of ethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
ethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 79471414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).