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

C23H20ClN3O4S — CID 39065899

IUPACmethyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](C)Sc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)o1
InChIInChI=1S/C23H20ClN3O4S/c1-14(18-12-13-20(31-18)22(28)30-3)32-23-26-25-21(17-6-4-5-7-19(17)29-2)27(23)16-10-8-15(24)9-11-16/h4-14H,1-3H3/t14-/m0/s1
InChIKeyVVQUOJLHDXEMTP-AWEZNQCLSA-N
MW469.95 g/mol
LogP5.83
Rot. Bonds7

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

methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate (PubChem CID 39065899) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
PubChem CID39065899
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC Namemethyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](C)Sc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)o1
InChIInChI=1S/C23H20ClN3O4S/c1-14(18-12-13-20(31-18)22(28)30-3)32-23-26-25-21(17-6-4-5-7-19(17)29-2)27(23)16-10-8-15(24)9-11-16/h4-14H,1-3H3/t14-/m0/s1
InChIKeyVVQUOJLHDXEMTP-AWEZNQCLSA-N
XLogP5.83
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.95
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 40560058
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4852759
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 42976695
3-(2-methoxyphenyl)-4-(4-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 18078336
(2R)-N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409555
methyl 5-[1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate
CID 55604242
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]propanamide
CID 55418260
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 4804005
6-[1-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 55458327
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31103012
N-[(2-methoxyphenyl)methyl]-2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014941
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46622697

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate (CID 39065899) is methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate is COC(=O)c1ccc([C@H](C)Sc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)o1.
What is the InChIKey of methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate?
The InChIKey is VVQUOJLHDXEMTP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c1-14(18-12-13-20(31-18)22(28)30-3)32-23-26-25-21(17-6-4-5-7-19(17)29-2)27(23)16-10-8-15(24)9-11-16/h4-14H,1-3H3/t14-/m0/s1.
What are the key properties of methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate?
methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate has a molecular weight of 469.95 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S)-1-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]furan-2-carboxylate is sourced from PubChem (CID 39065899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).