ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H16N4O4S — CID 146569816

IUPACethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2c#ccnc2)n1-c1c(O)cccc1OC
InChIInChI=1S/C18H16N4O4S/c1-3-26-15(24)11-27-18-21-20-17(12-6-5-9-19-10-12)22(18)16-13(23)7-4-8-14(16)25-2/h4,7-10,23H,3,11H2,1-2H3
InChIKeySCXQBSOQLKDAKC-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.30
Rot. Bonds7

About ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 146569816) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID146569816
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Nameethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2c#ccnc2)n1-c1c(O)cccc1OC
InChIInChI=1S/C18H16N4O4S/c1-3-26-15(24)11-27-18-21-20-17(12-6-5-9-19-10-12)22(18)16-13(23)7-4-8-14(16)25-2/h4,7-10,23H,3,11H2,1-2H3
InChIKeySCXQBSOQLKDAKC-UHFFFAOYSA-N
XLogP2.30
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135341195
2-[[5-cyclohexa-1,3-dien-5-yn-1-yl-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 167061675
3-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 146572291
ethyl 2-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135340269
ethyl 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1143009
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135547374
ethyl 2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 14066141
ethyl 2-[[4,5-bis(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123526
ethyl 2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 865787
ethyl 2-[[5-(2-methylsulfanylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1484219
ethyl 2-[[5-phenyl-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 146569816) is ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2c#ccnc2)n1-c1c(O)cccc1OC.
What is the InChIKey of ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is SCXQBSOQLKDAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c1-3-26-15(24)11-27-18-21-20-17(12-6-5-9-19-10-12)22(18)16-13(23)7-4-8-14(16)25-2/h4,7-10,23H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 384.42 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4,5-didehydropyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 146569816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).