ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate

C14H18N4O4S — CID 18203827

IUPACethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)NC)n1Cc1ccco1
InChIInChI=1S/C14H18N4O4S/c1-3-21-13(20)7-11-16-17-14(23-9-12(19)15-2)18(11)8-10-5-4-6-22-10/h4-6H,3,7-9H2,1-2H3,(H,15,19)
InChIKeyKMOXMGQAPWWQNO-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.86
Rot. Bonds8

About ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate

ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate (PubChem CID 18203827) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
PubChem CID18203827
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Nameethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)NC)n1Cc1ccco1
InChIInChI=1S/C14H18N4O4S/c1-3-21-13(20)7-11-16-17-14(23-9-12(19)15-2)18(11)8-10-5-4-6-22-10/h4-6H,3,7-9H2,1-2H3,(H,15,19)
InChIKeyKMOXMGQAPWWQNO-UHFFFAOYSA-N
XLogP0.86
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate with MolForge

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Related Compounds

ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 18203822
ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 18203821
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4279290
ethyl 2-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 39976943
ethyl 2-[4-(furan-2-ylmethyl)-5-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 39976942
ethyl 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1163036
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 18132828
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072542
N-cyclopentyl-2-[[4-(furan-2-ylmethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812622
3-[4-(furan-2-ylmethyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 31045138
ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 55541231
N-cyclopropyl-2-[[4-(furan-2-ylmethyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate (CID 18203827) is ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCC(=O)NC)n1Cc1ccco1.
What is the InChIKey of ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is KMOXMGQAPWWQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-3-21-13(20)7-11-16-17-14(23-9-12(19)15-2)18(11)8-10-5-4-6-22-10/h4-6H,3,7-9H2,1-2H3,(H,15,19).
What are the key properties of ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 338.39 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 18203827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).