6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one

C18H13BrN8OS — CID 175738351

IUPAC6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one
SMILESCn1cc(-c2nc3c4cccc(Br)c4nc(NC4=CSCC=NC4=O)n3n2)cn1
InChIInChI=1S/C18H13BrN8OS/c1-26-8-10(7-21-26)15-24-16-11-3-2-4-12(19)14(11)23-18(27(16)25-15)22-13-9-29-6-5-20-17(13)28/h2-5,7-9H,6H2,1H3,(H,22,23)
InChIKeyMZTFVMGHUSMPMK-UHFFFAOYSA-N
MW469.33 g/mol
LogP3.04
Rot. Bonds3

About 6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one

6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one (PubChem CID 175738351) has the molecular formula C18H13BrN8OS and a molecular weight of 469.33 g/mol. Its IUPAC name is 6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one.

Molecular Properties

Compound Name6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one
PubChem CID175738351
Molecular FormulaC18H13BrN8OS
Molecular Weight469.33 g/mol
Exact Mass468.01
IUPAC Name6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one
SMILESCn1cc(-c2nc3c4cccc(Br)c4nc(NC4=CSCC=NC4=O)n3n2)cn1
InChIInChI=1S/C18H13BrN8OS/c1-26-8-10(7-21-26)15-24-16-11-3-2-4-12(19)14(11)23-18(27(16)25-15)22-13-9-29-6-5-20-17(13)28/h2-5,7-9H,6H2,1H3,(H,22,23)
InChIKeyMZTFVMGHUSMPMK-UHFFFAOYSA-N
XLogP3.04
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one?
The IUPAC name of 6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one (CID 175738351) is 6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one.
What is the SMILES notation for 6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one?
The canonical SMILES for 6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one is Cn1cc(-c2nc3c4cccc(Br)c4nc(NC4=CSCC=NC4=O)n3n2)cn1.
What is the InChIKey of 6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one?
The InChIKey is MZTFVMGHUSMPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN8OS/c1-26-8-10(7-21-26)15-24-16-11-3-2-4-12(19)14(11)23-18(27(16)25-15)22-13-9-29-6-5-20-17(13)28/h2-5,7-9H,6H2,1H3,(H,22,23).
What are the key properties of 6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one?
6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one has a molecular weight of 469.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-bromo-2-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-2H-1,4-thiazepin-5-one is sourced from PubChem (CID 175738351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).