4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine

C19H16BrClN4S — CID 6405730

IUPAC4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine
SMILESClc1ccc(-c2nnc(-c3ccc(Br)cc3)c(N3CCSCC3)n2)cc1
InChIInChI=1S/C19H16BrClN4S/c20-15-5-1-13(2-6-15)17-19(25-9-11-26-12-10-25)22-18(24-23-17)14-3-7-16(21)8-4-14/h1-8H,9-12H2
InChIKeyXEEYWBDMCRSREA-UHFFFAOYSA-N
MW447.79 g/mol
LogP5.17
Rot. Bonds3

About 4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine

4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine (PubChem CID 6405730) has the molecular formula C19H16BrClN4S and a molecular weight of 447.79 g/mol. Its IUPAC name is 4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine.

Molecular Properties

Compound Name4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine
PubChem CID6405730
Molecular FormulaC19H16BrClN4S
Molecular Weight447.79 g/mol
Exact Mass446.00
IUPAC Name4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine
SMILESClc1ccc(-c2nnc(-c3ccc(Br)cc3)c(N3CCSCC3)n2)cc1
InChIInChI=1S/C19H16BrClN4S/c20-15-5-1-13(2-6-15)17-19(25-9-11-26-12-10-25)22-18(24-23-17)14-3-7-16(21)8-4-14/h1-8H,9-12H2
InChIKeyXEEYWBDMCRSREA-UHFFFAOYSA-N
XLogP5.17
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.79
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine?
The IUPAC name of 4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine (CID 6405730) is 4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine.
What is the SMILES notation for 4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine?
The canonical SMILES for 4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine is Clc1ccc(-c2nnc(-c3ccc(Br)cc3)c(N3CCSCC3)n2)cc1.
What is the InChIKey of 4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine?
The InChIKey is XEEYWBDMCRSREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN4S/c20-15-5-1-13(2-6-15)17-19(25-9-11-26-12-10-25)22-18(24-23-17)14-3-7-16(21)8-4-14/h1-8H,9-12H2.
What are the key properties of 4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine?
4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine has a molecular weight of 447.79 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazin-5-yl]thiomorpholine is sourced from PubChem (CID 6405730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).