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

C19H17BrN4S — CID 6402471

IUPAC4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine
SMILESBrc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)cc1
InChIInChI=1S/C19H17BrN4S/c20-16-8-6-15(7-9-16)18-21-19(24-10-12-25-13-11-24)17(22-23-18)14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKeyMRYDXMIUFMHLSD-UHFFFAOYSA-N
MW413.34 g/mol
LogP4.52
Rot. Bonds3

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

4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine (PubChem CID 6402471) has the molecular formula C19H17BrN4S and a molecular weight of 413.34 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine
PubChem CID6402471
Molecular FormulaC19H17BrN4S
Molecular Weight413.34 g/mol
Exact Mass412.04
IUPAC Name4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine
SMILESBrc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)cc1
InChIInChI=1S/C19H17BrN4S/c20-16-8-6-15(7-9-16)18-21-19(24-10-12-25-13-11-24)17(22-23-18)14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKeyMRYDXMIUFMHLSD-UHFFFAOYSA-N
XLogP4.52
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine?
The IUPAC name of 4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine (CID 6402471) is 4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine.
What is the SMILES notation for 4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine?
The canonical SMILES for 4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine is Brc1ccc(-c2nnc(-c3ccccc3)c(N3CCSCC3)n2)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine?
The InChIKey is MRYDXMIUFMHLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4S/c20-16-8-6-15(7-9-16)18-21-19(24-10-12-25-13-11-24)17(22-23-18)14-4-2-1-3-5-14/h1-9H,10-13H2.
What are the key properties of 4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine?
4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine has a molecular weight of 413.34 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-6-phenyl-1,2,4-triazin-5-yl]thiomorpholine is sourced from PubChem (CID 6402471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).