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

C18H17ClN4O2S — CID 7590554

IUPAC4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(SCc3ccccc3Cl)n(N)c2=O)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-25-14-8-6-12(7-9-14)10-16-17(24)23(20)18(22-21-16)26-11-13-4-2-3-5-15(13)19/h2-9H,10-11,20H2,1H3
InChIKeyDFHVSVHCFDGCRK-UHFFFAOYSA-N
MW388.88 g/mol
LogP2.90
Rot. Bonds6

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

4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 7590554) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one
PubChem CID7590554
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(SCc3ccccc3Cl)n(N)c2=O)cc1
InChIInChI=1S/C18H17ClN4O2S/c1-25-14-8-6-12(7-9-14)10-16-17(24)23(20)18(22-21-16)26-11-13-4-2-3-5-15(13)19/h2-9H,10-11,20H2,1H3
InChIKeyDFHVSVHCFDGCRK-UHFFFAOYSA-N
XLogP2.90
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one (CID 7590554) is 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(SCc3ccccc3Cl)n(N)c2=O)cc1.
What is the InChIKey of 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is DFHVSVHCFDGCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-25-14-8-6-12(7-9-14)10-16-17(24)23(20)18(22-21-16)26-11-13-4-2-3-5-15(13)19/h2-9H,10-11,20H2,1H3.
What are the key properties of 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one?
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 388.88 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2-chlorophenyl)methylsulfanyl]-6-[(4-methoxyphenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 7590554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).