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

C11H11Cl2N5OS — CID 671584

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1N
InChIInChI=1S/C11H11Cl2N5OS/c1-6-16-17-11(18(6)14)20-5-10(19)15-7-2-3-8(12)9(13)4-7/h2-4H,5,14H2,1H3,(H,15,19)
InChIKeyXNGNYWSXBPLOCM-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.34
Rot. Bonds4

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

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 671584) has the molecular formula C11H11Cl2N5OS and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID671584
Molecular FormulaC11H11Cl2N5OS
Molecular Weight332.22 g/mol
Exact Mass331.01
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1N
InChIInChI=1S/C11H11Cl2N5OS/c1-6-16-17-11(18(6)14)20-5-10(19)15-7-2-3-8(12)9(13)4-7/h2-4H,5,14H2,1H3,(H,15,19)
InChIKeyXNGNYWSXBPLOCM-UHFFFAOYSA-N
XLogP2.34
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dichlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6501061
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 7730946
2-[[4-amino-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 4903289
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3692040
4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126176124
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2603871
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2562940
N-(3,4-dichlorophenyl)-2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 126363833
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 35985809
N-(4-acetamidophenyl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1051804
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 2617180
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 5131865

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide (CID 671584) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide is Cc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is XNGNYWSXBPLOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N5OS/c1-6-16-17-11(18(6)14)20-5-10(19)15-7-2-3-8(12)9(13)4-7/h2-4H,5,14H2,1H3,(H,15,19).
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 332.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 671584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).