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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Related Compounds

1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 13259212
N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide
CID 6342903
(2S)-3-(4-methylphenyl)-3-oxo-N-phenyl-2-(1,2,4-triazol-1-yl)propanethioamide
CID 139067554
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 171987792
1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one
CID 666101
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34947799
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)ethanol
CID 171977591
2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 21332008
3-(3-chlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 54047874
4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one
CID 171316137
1-(4-chlorophenyl)-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 159150724

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).