N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C11H11Cl2N5OS — CID 61346085

IUPACN-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2c(Cl)cc(N)cc2Cl)n[nH]1
InChIInChI=1S/C11H11Cl2N5OS/c1-5-15-11(18-17-5)20-4-9(19)16-10-7(12)2-6(14)3-8(10)13/h2-3H,4,14H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyYWLFEHMRRDUOHL-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.73
Rot. Bonds4

About N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 61346085) has the molecular formula C11H11Cl2N5OS and a molecular weight of 332.22 g/mol. Its IUPAC name is N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID61346085
Molecular FormulaC11H11Cl2N5OS
Molecular Weight332.22 g/mol
Exact Mass331.01
IUPAC NameN-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2c(Cl)cc(N)cc2Cl)n[nH]1
InChIInChI=1S/C11H11Cl2N5OS/c1-5-15-11(18-17-5)20-4-9(19)16-10-7(12)2-6(14)3-8(10)13/h2-3H,4,14H2,1H3,(H,16,19)(H,15,17,18)
InChIKeyYWLFEHMRRDUOHL-UHFFFAOYSA-N
XLogP2.73
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 966905
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 4025081
2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 3163677
N-(4-amino-2,6-dichlorophenyl)-2-methylsulfanylacetamide
CID 61023180
N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21382912
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067
N-(2-iodophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8707821
N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42091985
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42115494
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2455927
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2465552

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 61346085) is N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2c(Cl)cc(N)cc2Cl)n[nH]1.
What is the InChIKey of N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YWLFEHMRRDUOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N5OS/c1-5-15-11(18-17-5)20-4-9(19)16-10-7(12)2-6(14)3-8(10)13/h2-3H,4,14H2,1H3,(H,16,19)(H,15,17,18).
What are the key properties of N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 332.22 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2,6-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 61346085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).