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

C17H15Cl2N5OS — CID 7388049

IUPAC2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
SMILESNn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H15Cl2N5OS/c18-12-6-7-13(19)14(9-12)21-16(25)10-26-17-23-22-15(24(17)20)8-11-4-2-1-3-5-11/h1-7,9H,8,10,20H2,(H,21,25)
InChIKeyOZNPJIXTQZNWDN-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.62
Rot. Bonds6

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

2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide (PubChem CID 7388049) has the molecular formula C17H15Cl2N5OS and a molecular weight of 408.31 g/mol. Its IUPAC name is 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
PubChem CID7388049
Molecular FormulaC17H15Cl2N5OS
Molecular Weight408.31 g/mol
Exact Mass407.04
IUPAC Name2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
SMILESNn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H15Cl2N5OS/c18-12-6-7-13(19)14(9-12)21-16(25)10-26-17-23-22-15(24(17)20)8-11-4-2-1-3-5-11/h1-7,9H,8,10,20H2,(H,21,25)
InChIKeyOZNPJIXTQZNWDN-UHFFFAOYSA-N
XLogP3.62
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 7388092
2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16803474
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1206535
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 126102010
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 7846492
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7590722
2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 7730969
3-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-chlorobenzoic acid
CID 3893885
2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 26842781
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7388073
N-(2,5-dichlorophenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21012896

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide (CID 7388049) is 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide is Nn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
The InChIKey is OZNPJIXTQZNWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5OS/c18-12-6-7-13(19)14(9-12)21-16(25)10-26-17-23-22-15(24(17)20)8-11-4-2-1-3-5-11/h1-7,9H,8,10,20H2,(H,21,25).
What are the key properties of 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide?
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide has a molecular weight of 408.31 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide is sourced from PubChem (CID 7388049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).