methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate

C11H13N3O3 — CID 71977052

IUPACmethyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate
SMILESCCc1oc(C(=O)OC)cc1Cn1cncn1
InChIInChI=1S/C11H13N3O3/c1-3-9-8(5-14-7-12-6-13-14)4-10(17-9)11(15)16-2/h4,6-7H,3,5H2,1-2H3
InChIKeyIETLFCURJGKSQQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.27
Rot. Bonds4

About methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate

methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate (PubChem CID 71977052) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate
PubChem CID71977052
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Namemethyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate
SMILESCCc1oc(C(=O)OC)cc1Cn1cncn1
InChIInChI=1S/C11H13N3O3/c1-3-9-8(5-14-7-12-6-13-14)4-10(17-9)11(15)16-2/h4,6-7H,3,5H2,1-2H3
InChIKeyIETLFCURJGKSQQ-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 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 59389676
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
methyl 5-ethyl-4-[[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 71861482
N-[[5-methyl-4-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
CID 80729952
N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]ethanamine
CID 62449241
N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 62447936
2-methyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 42957266
N-(2-ethylphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394811
methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46539284
2-[(2-ethyl-5-methoxycarbonylfuran-3-yl)sulfonylamino]propanoic acid
CID 122068193
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
(E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375495

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate (CID 71977052) is methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate is CCc1oc(C(=O)OC)cc1Cn1cncn1.
What is the InChIKey of methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate?
The InChIKey is IETLFCURJGKSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-3-9-8(5-14-7-12-6-13-14)4-10(17-9)11(15)16-2/h4,6-7H,3,5H2,1-2H3.
What are the key properties of methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate?
methyl 5-ethyl-4-(1,2,4-triazol-1-ylmethyl)furan-2-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-4-(1,2,4-triazol-1-ylmethyl)furan-2-carboxylate is sourced from PubChem (CID 71977052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).