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

C9H13N3O2 — CID 79471932

IUPACethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nncn2C)CC1
InChIInChI=1S/C9H13N3O2/c1-3-14-8(13)9(4-5-9)7-11-10-6-12(7)2/h6H,3-5H2,1-2H3
InChIKeyCKLKQLBDIWCBDB-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.41
Rot. Bonds3

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

ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (PubChem CID 79471932) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
PubChem CID79471932
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2nncn2C)CC1
InChIInChI=1S/C9H13N3O2/c1-3-14-8(13)9(4-5-9)7-11-10-6-12(7)2/h6H,3-5H2,1-2H3
InChIKeyCKLKQLBDIWCBDB-UHFFFAOYSA-N
XLogP0.41
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-methyl-4H-1,2,4-triazol-3-yl)acetate
CID 79475025
Ethyl 3-(1-methyl-1,2,4-triazol-3-yl)propanoate
CID 57708854
ethyl 1-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxylate
CID 79471931
Ethyl 3-methyl-2-(4-methyl-1,2,4-triazol-3-yl)butanoate
CID 79471172
Ethyl 4-methyl-2-(4-methyl-1,2,4-triazol-3-yl)pentanoate
CID 79471173
Ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate
CID 79471179
Ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-4-methylpentanoate
CID 79471180
Ethyl 3-methyl-2-(4-propan-2-yl-1,2,4-triazol-3-yl)butanoate
CID 79471184
Ethyl 2-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3-methylbutanoate
CID 79471194
Ethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate
CID 79471220
Ethyl 2-ethyl-2-(4-propyl-1,2,4-triazol-3-yl)butanoate
CID 79471221
Ethyl 1-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471234

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate (CID 79471932) is ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is CCOC(=O)C1(c2nncn2C)CC1.
What is the InChIKey of ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
The InChIKey is CKLKQLBDIWCBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-3-14-8(13)9(4-5-9)7-11-10-6-12(7)2/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate?
ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 79471932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).