6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one

C16H15Br2N5OS — CID 135706189

IUPAC6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc3n2CCCCC3)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C16H15Br2N5OS/c17-9-6-10-14(11(18)7-9)19-12(20-15(10)24)8-25-16-22-21-13-4-2-1-3-5-23(13)16/h6-7H,1-5,8H2,(H,19,20,24)
InChIKeyPLSMUILJYOXLPG-UHFFFAOYSA-N
MW485.21 g/mol
LogP4.06
Rot. Bonds3

About 6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one

6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 135706189) has the molecular formula C16H15Br2N5OS and a molecular weight of 485.21 g/mol. Its IUPAC name is 6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID135706189
Molecular FormulaC16H15Br2N5OS
Molecular Weight485.21 g/mol
Exact Mass482.94
IUPAC Name6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nnc3n2CCCCC3)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C16H15Br2N5OS/c17-9-6-10-14(11(18)7-9)19-12(20-15(10)24)8-25-16-22-21-13-4-2-1-3-5-23(13)16/h6-7H,1-5,8H2,(H,19,20,24)
InChIKeyPLSMUILJYOXLPG-UHFFFAOYSA-N
XLogP4.06
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.21
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one (CID 135706189) is 6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one is O=c1[nH]c(CSc2nnc3n2CCCCC3)nc2c(Br)cc(Br)cc12.
What is the InChIKey of 6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is PLSMUILJYOXLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2N5OS/c17-9-6-10-14(11(18)7-9)19-12(20-15(10)24)8-25-16-22-21-13-4-2-1-3-5-23(13)16/h6-7H,1-5,8H2,(H,19,20,24).
What are the key properties of 6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one?
6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 485.21 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135706189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).