4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide

C18H17ClN4OS — CID 112835247

IUPAC4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C18H17ClN4OS/c19-14-7-9-15(10-8-14)25-13-3-6-18(24)21-16-4-1-2-5-17(16)23-12-11-20-22-23/h1-2,4-5,7-12H,3,6,13H2,(H,21,24)
InChIKeyXVYHOFGGZGXUAN-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.43
Rot. Bonds7

About 4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide (PubChem CID 112835247) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide
PubChem CID112835247
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide
SMILESO=C(CCCSc1ccc(Cl)cc1)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C18H17ClN4OS/c19-14-7-9-15(10-8-14)25-13-3-6-18(24)21-16-4-1-2-5-17(16)23-12-11-20-22-23/h1-2,4-5,7-12H,3,6,13H2,(H,21,24)
InChIKeyXVYHOFGGZGXUAN-UHFFFAOYSA-N
XLogP4.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenothiazin-10-yl-N-[2-(triazol-1-yl)phenyl]propanamide
CID 112835297
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-N-[2-(triazol-1-yl)phenyl]propanamide
CID 112835322
N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide
CID 28546369
4-(4-chlorophenyl)sulfanyl-N-(2,5-difluorophenyl)butanamide
CID 134059340
N-[3-oxo-3-[2-(triazol-1-yl)anilino]propyl]cyclobutanecarboxamide
CID 86783518
4-hydroxy-N-(2-pyrazol-1-ylphenyl)butanamide
CID 79200496
3-chloro-2,2-dimethyl-N-[2-(triazol-1-yl)phenyl]propanamide
CID 63678665
4-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)butanamide
CID 2088465
N-(2-tert-butylphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 7920186
3-(4-chlorophenyl)sulfanyl-N-[2-(2-imidazol-1-ylethoxy)phenyl]propanamide
CID 47789737
N-[2-(triazol-1-yl)phenyl]but-2-enamide
CID 112729497
N-(5-chloro-2-morpholin-4-ylphenyl)-4-phenylsulfanylbutanamide
CID 4963910

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide (CID 112835247) is 4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide is O=C(CCCSc1ccc(Cl)cc1)Nc1ccccc1-n1ccnn1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide?
The InChIKey is XVYHOFGGZGXUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c19-14-7-9-15(10-8-14)25-13-3-6-18(24)21-16-4-1-2-5-17(16)23-12-11-20-22-23/h1-2,4-5,7-12H,3,6,13H2,(H,21,24).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide has a molecular weight of 372.88 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[2-(triazol-1-yl)phenyl]butanamide is sourced from PubChem (CID 112835247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).