methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate

C11H13N3O3 — CID 103105931

IUPACmethyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1Cc1ccoc1
InChIInChI=1S/C11H13N3O3/c1-3-9-10(11(15)16-2)12-13-14(9)6-8-4-5-17-7-8/h4-5,7H,3,6H2,1-2H3
InChIKeyLGKJYJNTOKEEJN-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.27
Rot. Bonds4

About methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate

methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate (PubChem CID 103105931) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate
PubChem CID103105931
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Namemethyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1Cc1ccoc1
InChIInChI=1S/C11H13N3O3/c1-3-9-10(11(15)16-2)12-13-14(9)6-8-4-5-17-7-8/h4-5,7H,3,6H2,1-2H3
InChIKeyLGKJYJNTOKEEJN-UHFFFAOYSA-N
XLogP1.27
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(furan-3-ylmethyl)-5-pyridin-4-yltriazole-4-carboxylate
CID 103105576
methyl 1-[(3-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105740
methyl 1-[(2-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105919
methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103105788
methyl 5-ethyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylate
CID 103105661
methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate
CID 103105747
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113626
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104
methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
CID 103105834

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate (CID 103105931) is methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate is CCc1c(C(=O)OC)nnn1Cc1ccoc1.
What is the InChIKey of methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate?
The InChIKey is LGKJYJNTOKEEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-3-9-10(11(15)16-2)12-13-14(9)6-8-4-5-17-7-8/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate?
methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103105931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).