3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one

C20H21BrN4OS — CID 35755875

IUPAC3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Nc2nnc(SCc3ccc(Br)cc3)n(C)c2=O)cc1
InChIInChI=1S/C20H21BrN4OS/c1-13(2)15-6-10-17(11-7-15)22-18-19(26)25(3)20(24-23-18)27-12-14-4-8-16(21)9-5-14/h4-11,13H,12H2,1-3H3,(H,22,23)
InChIKeyCWAADDAPVLENGQ-UHFFFAOYSA-N
MW445.39 g/mol
LogP5.10
Rot. Bonds6

About 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one

3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one (PubChem CID 35755875) has the molecular formula C20H21BrN4OS and a molecular weight of 445.39 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
PubChem CID35755875
Molecular FormulaC20H21BrN4OS
Molecular Weight445.39 g/mol
Exact Mass444.06
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Nc2nnc(SCc3ccc(Br)cc3)n(C)c2=O)cc1
InChIInChI=1S/C20H21BrN4OS/c1-13(2)15-6-10-17(11-7-15)22-18-19(26)25(3)20(24-23-18)27-12-14-4-8-16(21)9-5-14/h4-11,13H,12H2,1-3H3,(H,22,23)
InChIKeyCWAADDAPVLENGQ-UHFFFAOYSA-N
XLogP5.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one (CID 35755875) is 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one is CC(C)c1ccc(Nc2nnc(SCc3ccc(Br)cc3)n(C)c2=O)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one?
The InChIKey is CWAADDAPVLENGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4OS/c1-13(2)15-6-10-17(11-7-15)22-18-19(26)25(3)20(24-23-18)27-12-14-4-8-16(21)9-5-14/h4-11,13H,12H2,1-3H3,(H,22,23).
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one?
3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one has a molecular weight of 445.39 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-4-methyl-6-(4-propan-2-ylanilino)-1,2,4-triazin-5-one is sourced from PubChem (CID 35755875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).