4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one

C17H15ClN4OS — CID 7590546

IUPAC4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESNn1c(SCc2ccc(Cl)cc2)nnc(Cc2ccccc2)c1=O
InChIInChI=1S/C17H15ClN4OS/c18-14-8-6-13(7-9-14)11-24-17-21-20-15(16(23)22(17)19)10-12-4-2-1-3-5-12/h1-9H,10-11,19H2
InChIKeyRURLNNYZNIVCPU-UHFFFAOYSA-N
MW358.85 g/mol
LogP2.89
Rot. Bonds5

About 4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one

4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one (PubChem CID 7590546) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is 4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
PubChem CID7590546
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC Name4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESNn1c(SCc2ccc(Cl)cc2)nnc(Cc2ccccc2)c1=O
InChIInChI=1S/C17H15ClN4OS/c18-14-8-6-13(7-9-14)11-24-17-21-20-15(16(23)22(17)19)10-12-4-2-1-3-5-12/h1-9H,10-11,19H2
InChIKeyRURLNNYZNIVCPU-UHFFFAOYSA-N
XLogP2.89
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-6-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7590557
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
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-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 16803475
4-amino-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7196836
3-[4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7387851
3-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 91679075
4-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 28913977
3-tert-butyl-5-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 29178729
3-benzylsulfanyl-6-(4-chloroanilino)-4-methyl-1,2,4-triazin-5-one
CID 35754432
3-[4-amino-3-[(3-methylphenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7387856
3-benzylsulfanyl-5-(difluoromethyl)-1,2,4-triazol-4-amine
CID 91685671

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one (CID 7590546) is 4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one is Nn1c(SCc2ccc(Cl)cc2)nnc(Cc2ccccc2)c1=O.
What is the InChIKey of 4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The InChIKey is RURLNNYZNIVCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c18-14-8-6-13(7-9-14)11-24-17-21-20-15(16(23)22(17)19)10-12-4-2-1-3-5-12/h1-9H,10-11,19H2.
What are the key properties of 4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one has a molecular weight of 358.85 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 7590546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).