ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate

C13H14ClN5O3S — CID 7184095

IUPACethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(-c2ccccc2Cl)n1N
InChIInChI=1S/C13H14ClN5O3S/c1-2-22-13(21)16-10(20)7-23-12-18-17-11(19(12)15)8-5-3-4-6-9(8)14/h3-6H,2,7,15H2,1H3,(H,16,20,21)
InChIKeyXXNTXERRHYFVDY-UHFFFAOYSA-N
MW355.81 g/mol
LogP1.68
Rot. Bonds5

About ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate

ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (PubChem CID 7184095) has the molecular formula C13H14ClN5O3S and a molecular weight of 355.81 g/mol. Its IUPAC name is ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
PubChem CID7184095
Molecular FormulaC13H14ClN5O3S
Molecular Weight355.81 g/mol
Exact Mass355.05
IUPAC Nameethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnc(-c2ccccc2Cl)n1N
InChIInChI=1S/C13H14ClN5O3S/c1-2-22-13(21)16-10(20)7-23-12-18-17-11(19(12)15)8-5-3-4-6-9(8)14/h3-6H,2,7,15H2,1H3,(H,16,20,21)
InChIKeyXXNTXERRHYFVDY-UHFFFAOYSA-N
XLogP1.68
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.81
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 84601594
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2944951
ethyl N-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 4852588
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-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1021355
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4666373
N-(2-acetylphenyl)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7184055
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)acetamide
CID 2648584
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 16591416
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-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 40930902
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7184052

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate (CID 7184095) is ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSc1nnc(-c2ccccc2Cl)n1N.
What is the InChIKey of ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
The InChIKey is XXNTXERRHYFVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O3S/c1-2-22-13(21)16-10(20)7-23-12-18-17-11(19(12)15)8-5-3-4-6-9(8)14/h3-6H,2,7,15H2,1H3,(H,16,20,21).
What are the key properties of ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate?
ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate has a molecular weight of 355.81 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate is sourced from PubChem (CID 7184095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).