3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one

C22H22BrClN4OS — CID 35754518

IUPAC3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one
SMILESO=c1c(Nc2ccc(Cl)cc2)nnc(SCc2cccc(Br)c2)n1C1CCCCC1
InChIInChI=1S/C22H22BrClN4OS/c23-16-6-4-5-15(13-16)14-30-22-27-26-20(25-18-11-9-17(24)10-12-18)21(29)28(22)19-7-2-1-3-8-19/h4-6,9-13,19H,1-3,7-8,14H2,(H,25,26)
InChIKeySBPQEECHZNYWCV-UHFFFAOYSA-N
MW505.87 g/mol
LogP6.60
Rot. Bonds6

About 3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one

3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one (PubChem CID 35754518) has the molecular formula C22H22BrClN4OS and a molecular weight of 505.87 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one
PubChem CID35754518
Molecular FormulaC22H22BrClN4OS
Molecular Weight505.87 g/mol
Exact Mass504.04
IUPAC Name3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one
SMILESO=c1c(Nc2ccc(Cl)cc2)nnc(SCc2cccc(Br)c2)n1C1CCCCC1
InChIInChI=1S/C22H22BrClN4OS/c23-16-6-4-5-15(13-16)14-30-22-27-26-20(25-18-11-9-17(24)10-12-18)21(29)28(22)19-7-2-1-3-8-19/h4-6,9-13,19H,1-3,7-8,14H2,(H,25,26)
InChIKeySBPQEECHZNYWCV-UHFFFAOYSA-N
XLogP6.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one?
The IUPAC name of 3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one (CID 35754518) is 3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one is O=c1c(Nc2ccc(Cl)cc2)nnc(SCc2cccc(Br)c2)n1C1CCCCC1.
What is the InChIKey of 3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one?
The InChIKey is SBPQEECHZNYWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4OS/c23-16-6-4-5-15(13-16)14-30-22-27-26-20(25-18-11-9-17(24)10-12-18)21(29)28(22)19-7-2-1-3-8-19/h4-6,9-13,19H,1-3,7-8,14H2,(H,25,26).
What are the key properties of 3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one?
3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one has a molecular weight of 505.87 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methylsulfanyl]-6-(4-chloroanilino)-4-cyclohexyl-1,2,4-triazin-5-one is sourced from PubChem (CID 35754518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).