methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate

C19H17ClN4OS — CID 7223756

IUPACmethyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate
SMILESCS/C(=N\Cc1ccccc1)C(C(=O)c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C19H17ClN4OS/c1-26-19(22-11-14-5-3-2-4-6-14)17(24-13-21-12-23-24)18(25)15-7-9-16(20)10-8-15/h2-10,12-13,17H,11H2,1H3/b22-19-
InChIKeyROJOQJFXMRADRT-QOCHGBHMSA-N
MW384.89 g/mol
LogP4.32
Rot. Bonds6

About methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate

methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate (PubChem CID 7223756) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate.

Molecular Properties

Compound Namemethyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate
PubChem CID7223756
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Namemethyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate
SMILESCS/C(=N\Cc1ccccc1)C(C(=O)c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C19H17ClN4OS/c1-26-19(22-11-14-5-3-2-4-6-14)17(24-13-21-12-23-24)18(25)15-7-9-16(20)10-8-15/h2-10,12-13,17H,11H2,1H3/b22-19-
InChIKeyROJOQJFXMRADRT-QOCHGBHMSA-N
XLogP4.32
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate?
The IUPAC name of methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate (CID 7223756) is methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate.
What is the SMILES notation for methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate?
The canonical SMILES for methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate is CS/C(=N\Cc1ccccc1)C(C(=O)c1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate?
The InChIKey is ROJOQJFXMRADRT-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-26-19(22-11-14-5-3-2-4-6-14)17(24-13-21-12-23-24)18(25)15-7-9-16(20)10-8-15/h2-10,12-13,17H,11H2,1H3/b22-19-.
What are the key properties of methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate?
methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate has a molecular weight of 384.89 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate is sourced from PubChem (CID 7223756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).