ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate

C9H13N3O2 — CID 63381651

IUPACethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C2CC2)n(C)n1
InChIInChI=1S/C9H13N3O2/c1-3-14-9(13)7-10-8(6-4-5-6)12(2)11-7/h6H,3-5H2,1-2H3
InChIKeyRIPPWYMOFBPNOL-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.87
Rot. Bonds3

About ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate

ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate (PubChem CID 63381651) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate
PubChem CID63381651
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1nc(C2CC2)n(C)n1
InChIInChI=1S/C9H13N3O2/c1-3-14-9(13)7-10-8(6-4-5-6)12(2)11-7/h6H,3-5H2,1-2H3
InChIKeyRIPPWYMOFBPNOL-UHFFFAOYSA-N
XLogP0.87
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 ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate (CID 63381651) is ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate is CCOC(=O)c1nc(C2CC2)n(C)n1.
What is the InChIKey of ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate?
The InChIKey is RIPPWYMOFBPNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-3-14-9(13)7-10-8(6-4-5-6)12(2)11-7/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate?
ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-1-methyl-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63381651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).