methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate

C18H19N3O4S — CID 55604242

IUPACmethyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2nnc(-c3ccc(OC)cc3)n2C)o1
InChIInChI=1S/C18H19N3O4S/c1-11(14-9-10-15(25-14)17(22)24-4)26-18-20-19-16(21(18)2)12-5-7-13(23-3)8-6-12/h5-11H,1-4H3
InChIKeyIGXNHRFBRVBHGL-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.72
Rot. Bonds6

About methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate

methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate (PubChem CID 55604242) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
PubChem CID55604242
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Namemethyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Sc2nnc(-c3ccc(OC)cc3)n2C)o1
InChIInChI=1S/C18H19N3O4S/c1-11(14-9-10-15(25-14)17(22)24-4)26-18-20-19-16(21(18)2)12-5-7-13(23-3)8-6-12/h5-11H,1-4H3
InChIKeyIGXNHRFBRVBHGL-UHFFFAOYSA-N
XLogP3.72
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate with MolForge

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Related Compounds

(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456065
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7812858
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7897450
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812861
(2R)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2508772
methyl 5-[1-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylate
CID 112726669
5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
CID 78979672
(2S)-N-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7812828
methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
CID 39065899
(2S)-N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516164
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7516210
N'-[(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 8953696

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate (CID 55604242) is methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Sc2nnc(-c3ccc(OC)cc3)n2C)o1.
What is the InChIKey of methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate?
The InChIKey is IGXNHRFBRVBHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-11(14-9-10-15(25-14)17(22)24-4)26-18-20-19-16(21(18)2)12-5-7-13(23-3)8-6-12/h5-11H,1-4H3.
What are the key properties of methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate?
methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate is sourced from PubChem (CID 55604242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).