N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

C13H16ClN5OS — CID 104602993

IUPACN-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCn1ncnc1SCCCC(=O)Nc1ccc(Cl)cc1N
InChIInChI=1S/C13H16ClN5OS/c1-19-13(16-8-17-19)21-6-2-3-12(20)18-11-5-4-9(14)7-10(11)15/h4-5,7-8H,2-3,6,15H2,1H3,(H,18,20)
InChIKeyIJJXFAUQZAFFIZ-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.56
Rot. Bonds6

About N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 104602993) has the molecular formula C13H16ClN5OS and a molecular weight of 325.82 g/mol. Its IUPAC name is N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID104602993
Molecular FormulaC13H16ClN5OS
Molecular Weight325.82 g/mol
Exact Mass325.08
IUPAC NameN-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCn1ncnc1SCCCC(=O)Nc1ccc(Cl)cc1N
InChIInChI=1S/C13H16ClN5OS/c1-19-13(16-8-17-19)21-6-2-3-12(20)18-11-5-4-9(14)7-10(11)15/h4-5,7-8H,2-3,6,15H2,1H3,(H,18,20)
InChIKeyIJJXFAUQZAFFIZ-UHFFFAOYSA-N
XLogP2.56
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-methylphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 104602942
N-(2-amino-4-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 104602936
N-(4-amino-2-chlorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 104602878
N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide
CID 28546369
N-(5-amino-2-fluorophenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 104602938
N-(2-amino-4-chlorophenyl)-3-methylsulfanylpropanamide
CID 61023723
ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate
CID 43618357
N-(2-amino-4-chlorophenyl)-4-(4-methylpiperazin-1-yl)butanamide
CID 16779496
N-(2-amino-4-chlorophenyl)-4-(2-methylbutylsulfanyl)butanamide
CID 107749008
N-(2-amino-4-chlorophenyl)-3-(6-oxopyridazin-1-yl)propanamide
CID 62850123
N-(2-amino-4-chlorophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61346869
N-(2-amino-4-chlorophenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 62897884

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 104602993) is N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is Cn1ncnc1SCCCC(=O)Nc1ccc(Cl)cc1N.
What is the InChIKey of N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is IJJXFAUQZAFFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5OS/c1-19-13(16-8-17-19)21-6-2-3-12(20)18-11-5-4-9(14)7-10(11)15/h4-5,7-8H,2-3,6,15H2,1H3,(H,18,20).
What are the key properties of N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 325.82 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 104602993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).