6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one

C17H11Br2N5OS — CID 135519687

IUPAC6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nncn2-c2ccccc2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C17H11Br2N5OS/c18-10-6-12-15(13(19)7-10)21-14(22-16(12)25)8-26-17-23-20-9-24(17)11-4-2-1-3-5-11/h1-7,9H,8H2,(H,21,22,25)
InChIKeyJQOCZHYNXAADSY-UHFFFAOYSA-N
MW493.18 g/mol
LogP4.32
Rot. Bonds4

About 6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one

6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135519687) has the molecular formula C17H11Br2N5OS and a molecular weight of 493.18 g/mol. Its IUPAC name is 6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135519687
Molecular FormulaC17H11Br2N5OS
Molecular Weight493.18 g/mol
Exact Mass490.91
IUPAC Name6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nncn2-c2ccccc2)nc2c(Br)cc(Br)cc12
InChIInChI=1S/C17H11Br2N5OS/c18-10-6-12-15(13(19)7-10)21-14(22-16(12)25)8-26-17-23-20-9-24(17)11-4-2-1-3-5-11/h1-7,9H,8H2,(H,21,22,25)
InChIKeyJQOCZHYNXAADSY-UHFFFAOYSA-N
XLogP4.32
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.18
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135519687) is 6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nncn2-c2ccccc2)nc2c(Br)cc(Br)cc12.
What is the InChIKey of 6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is JQOCZHYNXAADSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2N5OS/c18-10-6-12-15(13(19)7-10)21-14(22-16(12)25)8-26-17-23-20-9-24(17)11-4-2-1-3-5-11/h1-7,9H,8H2,(H,21,22,25).
What are the key properties of 6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 493.18 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135519687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).