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

C18H16ClN5O3S — CID 1021355

IUPACmethyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2N)cc1
InChIInChI=1S/C18H16ClN5O3S/c1-27-17(26)11-6-8-12(9-7-11)21-15(25)10-28-18-23-22-16(24(18)20)13-4-2-3-5-14(13)19/h2-9H,10,20H2,1H3,(H,21,25)
InChIKeyRBUJQAIFHTVJHF-UHFFFAOYSA-N
MW417.88 g/mol
LogP2.83
Rot. Bonds6

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

methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1021355) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1021355
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC Namemethyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2N)cc1
InChIInChI=1S/C18H16ClN5O3S/c1-27-17(26)11-6-8-12(9-7-11)21-15(25)10-28-18-23-22-16(24(18)20)13-4-2-3-5-14(13)19/h2-9H,10,20H2,1H3,(H,21,25)
InChIKeyRBUJQAIFHTVJHF-UHFFFAOYSA-N
XLogP2.83
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 3-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126170937
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4791887
methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2012499
butyl 4-[[2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2468580
ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7184095
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4666373
methyl 3-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 84601563
N-(2-acetylphenyl)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7184055
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 40621304
methyl 4-[[2-[1-(2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1265628
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)acetamide
CID 84601558
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16591416

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1021355) is methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2N)cc1.
What is the InChIKey of methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is RBUJQAIFHTVJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c1-27-17(26)11-6-8-12(9-7-11)21-15(25)10-28-18-23-22-16(24(18)20)13-4-2-3-5-14(13)19/h2-9H,10,20H2,1H3,(H,21,25).
What are the key properties of methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 417.88 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1021355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).