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

C13H14N4O3S — CID 18203821

IUPACethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC#N)n1Cc1ccco1
InChIInChI=1S/C13H14N4O3S/c1-2-19-12(18)8-11-15-16-13(21-7-5-14)17(11)9-10-4-3-6-20-10/h3-4,6H,2,7-9H2,1H3
InChIKeyOSGIMPIXQRIJMT-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.64
Rot. Bonds7

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

ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate (PubChem CID 18203821) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
PubChem CID18203821
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Nameethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC#N)n1Cc1ccco1
InChIInChI=1S/C13H14N4O3S/c1-2-19-12(18)8-11-15-16-13(21-7-5-14)17(11)9-10-4-3-6-20-10/h3-4,6H,2,7-9H2,1H3
InChIKeyOSGIMPIXQRIJMT-UHFFFAOYSA-N
XLogP1.64
TPSA93.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[4-(furan-2-ylmethyl)-5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 18203827
ethyl 2-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 18203822
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-[5-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate
CID 39976943
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7989372
ethyl 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1163036
ethyl 2-[4-benzyl-5-[(4-cyanophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetate
CID 40742465
ethyl 2-[[5-(3-amino-3-oxopropyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 55541231
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072542
2-[1-(furan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetonitrile
CID 17440507
3-[4-(furan-2-ylmethyl)-5-[(1R)-1-phenylpropyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 52512859
3-[4-(furan-2-ylmethyl)-5-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 47774067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate (CID 18203821) is ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCC#N)n1Cc1ccco1.
What is the InChIKey of ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate?
The InChIKey is OSGIMPIXQRIJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-19-12(18)8-11-15-16-13(21-7-5-14)17(11)9-10-4-3-6-20-10/h3-4,6H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate has a molecular weight of 306.35 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(cyanomethylsulfanyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 18203821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).