methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate

C23H26ClN5O3S — CID 55469777

IUPACmethyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CSc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN5O3S/c1-15(27(2)3)21-25-26-23(29(21)17-12-10-16(24)11-13-17)33-14-20(30)28(4)19-9-7-6-8-18(19)22(31)32-5/h6-13,15H,14H2,1-5H3
InChIKeyHYHSCINDCCTZED-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.09
Rot. Bonds8

About methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate

methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate (PubChem CID 55469777) has the molecular formula C23H26ClN5O3S and a molecular weight of 488.01 g/mol. Its IUPAC name is methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate
PubChem CID55469777
Molecular FormulaC23H26ClN5O3S
Molecular Weight488.01 g/mol
Exact Mass487.14
IUPAC Namemethyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CSc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN5O3S/c1-15(27(2)3)21-25-26-23(29(21)17-12-10-16(24)11-13-17)33-14-20(30)28(4)19-9-7-6-8-18(19)22(31)32-5/h6-13,15H,14H2,1-5H3
InChIKeyHYHSCINDCCTZED-UHFFFAOYSA-N
XLogP4.09
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate with MolForge

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Related Compounds

2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 40935688
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40521037
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 55400452
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2494503
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
CID 55309843
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2493818
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 41029847
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2129202
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2113624
N'-[2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 40935203
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24628239
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2121431

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate (CID 55469777) is methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)CSc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate?
The InChIKey is HYHSCINDCCTZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3S/c1-15(27(2)3)21-25-26-23(29(21)17-12-10-16(24)11-13-17)33-14-20(30)28(4)19-9-7-6-8-18(19)22(31)32-5/h6-13,15H,14H2,1-5H3.
What are the key properties of methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate?
methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate has a molecular weight of 488.01 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate is sourced from PubChem (CID 55469777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).