4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one

C20H16ClN6O4S+ — CID 25185987

IUPAC4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESNn1c(SCC(=O)c2c(=O)o[nH][n+]2-c2ccccc2)nnc(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H15ClN6O4S/c21-13-8-6-12(7-9-13)10-15-18(29)26(22)20(24-23-15)32-11-16(28)17-19(30)31-25-27(17)14-4-2-1-3-5-14/h1-9H,10-11,22H2/p+1
InChIKeyDBMJZYDYOKIVRC-UHFFFAOYSA-O
MW471.91 g/mol
LogP1.13
Rot. Bonds7

About 4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one

4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 25185987) has the molecular formula C20H16ClN6O4S+ and a molecular weight of 471.91 g/mol. Its IUPAC name is 4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
PubChem CID25185987
Molecular FormulaC20H16ClN6O4S+
Molecular Weight471.91 g/mol
Exact Mass471.06
IUPAC Name4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESNn1c(SCC(=O)c2c(=O)o[nH][n+]2-c2ccccc2)nnc(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C20H15ClN6O4S/c21-13-8-6-12(7-9-13)10-15-18(29)26(22)20(24-23-15)32-11-16(28)17-19(30)31-25-27(17)14-4-2-1-3-5-14/h1-9H,10-11,22H2/p+1
InChIKeyDBMJZYDYOKIVRC-UHFFFAOYSA-O
XLogP1.13
TPSA140.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one with MolForge

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Related Compounds

4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590546
4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590557
2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 16803475
2-[(4-amino-6-benzyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16803474
2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 18580761
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 18580767
3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7387851
4-[2-[[4-amino-6-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
CID 25186257
4-amino-6-methyl-3-phenacylsulfanyl-1,2,4-triazin-5-one
CID 15505703
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2340532
4-amino-6-[(4-chlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 10492168
N-(3-chloro-4-fluorophenyl)-3-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53293662

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 25185987) is 4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one is Nn1c(SCC(=O)c2c(=O)o[nH][n+]2-c2ccccc2)nnc(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is DBMJZYDYOKIVRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15ClN6O4S/c21-13-8-6-12(7-9-13)10-15-18(29)26(22)20(24-23-15)32-11-16(28)17-19(30)31-25-27(17)14-4-2-1-3-5-14/h1-9H,10-11,22H2/p+1.
What are the key properties of 4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one?
4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 471.91 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]acetyl]-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 25185987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).