4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide

C17H20Cl2N4OS — CID 8723194

IUPAC4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide
SMILESCc1ccc(Cl)c(NC(=O)CCCSc2nnc(C)n2C2CC2)c1Cl
InChIInChI=1S/C17H20Cl2N4OS/c1-10-5-8-13(18)16(15(10)19)20-14(24)4-3-9-25-17-22-21-11(2)23(17)12-6-7-12/h5,8,12H,3-4,6-7,9H2,1-2H3,(H,20,24)
InChIKeyZZFHJTGOLOXQDB-UHFFFAOYSA-N
MW399.35 g/mol
LogP5.05
Rot. Bonds7

About 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide

4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide (PubChem CID 8723194) has the molecular formula C17H20Cl2N4OS and a molecular weight of 399.35 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide
PubChem CID8723194
Molecular FormulaC17H20Cl2N4OS
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Name4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide
SMILESCc1ccc(Cl)c(NC(=O)CCCSc2nnc(C)n2C2CC2)c1Cl
InChIInChI=1S/C17H20Cl2N4OS/c1-10-5-8-13(18)16(15(10)19)20-14(24)4-3-9-25-17-22-21-11(2)23(17)12-6-7-12/h5,8,12H,3-4,6-7,9H2,1-2H3,(H,20,24)
InChIKeyZZFHJTGOLOXQDB-UHFFFAOYSA-N
XLogP5.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.35
LogP ≤ 55.05
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide?
The IUPAC name of 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide (CID 8723194) is 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide.
What is the SMILES notation for 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide?
The canonical SMILES for 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide is Cc1ccc(Cl)c(NC(=O)CCCSc2nnc(C)n2C2CC2)c1Cl.
What is the InChIKey of 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide?
The InChIKey is ZZFHJTGOLOXQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4OS/c1-10-5-8-13(18)16(15(10)19)20-14(24)4-3-9-25-17-22-21-11(2)23(17)12-6-7-12/h5,8,12H,3-4,6-7,9H2,1-2H3,(H,20,24).
What are the key properties of 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide?
4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide has a molecular weight of 399.35 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichloro-3-methylphenyl)butanamide is sourced from PubChem (CID 8723194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).