ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate

C10H11N3O3 — CID 63381224

IUPACethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2occc2C)n[nH]1
InChIInChI=1S/C10H11N3O3/c1-3-15-10(14)9-11-8(12-13-9)7-6(2)4-5-16-7/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyIVIUGOPDFSRHEM-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.55
Rot. Bonds3

About ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate

ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate (PubChem CID 63381224) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate
PubChem CID63381224
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Nameethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate
SMILESCCOC(=O)c1nc(-c2occc2C)n[nH]1
InChIInChI=1S/C10H11N3O3/c1-3-15-10(14)9-11-8(12-13-9)7-6(2)4-5-16-7/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyIVIUGOPDFSRHEM-UHFFFAOYSA-N
XLogP1.55
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-furyl)-5-(2-propynylthio)-1H-1,2,4-triazole
CID 339743
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-phenyl-methanone
CID 828588
7-Amino-2-(2-furyl)-5-hydroxy-1,2,4-triazolo[1,5-a][1,3,5]triazine
CID 135624236
1H-1,2,4-Triazol-5-amine, 3-(2-furanyl)-1-(methylsulfonyl)-
CID 3153956
5-(2-Furyl)-4h-1,2,4-triazol-3-amine
CID 10034780
2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylacetamide
CID 698700
5-Benzylsulfanyl-3-furan-2-yl-1H-[1,2,4]triazole
CID 735682
ethyl {[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 735685
1-acetyl-3-(2-furyl)-1H-1,2,4-triazol-5-amine
CID 757187
1-butyryl-3-(2-furyl)-1H-1,2,4-triazol-5-amine
CID 757193
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-p-tolyl-methanone
CID 828590
1-(5-(Furan-2-yl)-4H-1,2,4-triazol-3-yl)-7-phenylheptan-1-one
CID 24948913

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate (CID 63381224) is ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate is CCOC(=O)c1nc(-c2occc2C)n[nH]1.
What is the InChIKey of ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is IVIUGOPDFSRHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-3-15-10(14)9-11-8(12-13-9)7-6(2)4-5-16-7/h4-5H,3H2,1-2H3,(H,11,12,13).
What are the key properties of ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate?
ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 221.22 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylfuran-2-yl)-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 63381224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).