6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one

C14H9Br2N3O3S — CID 11762270

IUPAC6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one
SMILESCc1nc(SCC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)n[nH]1
InChIInChI=1S/C14H9Br2N3O3S/c1-6-17-14(19-18-6)23-5-11(20)9-3-7-2-8(15)4-10(16)12(7)22-13(9)21/h2-4H,5H2,1H3,(H,17,18,19)
InChIKeyAPUXFXPZNCASPU-UHFFFAOYSA-N
MW459.12 g/mol
LogP3.72
Rot. Bonds4

About 6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one

6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one (PubChem CID 11762270) has the molecular formula C14H9Br2N3O3S and a molecular weight of 459.12 g/mol. Its IUPAC name is 6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one
PubChem CID11762270
Molecular FormulaC14H9Br2N3O3S
Molecular Weight459.12 g/mol
Exact Mass456.87
IUPAC Name6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one
SMILESCc1nc(SCC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)n[nH]1
InChIInChI=1S/C14H9Br2N3O3S/c1-6-17-14(19-18-6)23-5-11(20)9-3-7-2-8(15)4-10(16)12(7)22-13(9)21/h2-4H,5H2,1H3,(H,17,18,19)
InChIKeyAPUXFXPZNCASPU-UHFFFAOYSA-N
XLogP3.72
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.12
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one?
The IUPAC name of 6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one (CID 11762270) is 6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one is Cc1nc(SCC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)n[nH]1.
What is the InChIKey of 6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one?
The InChIKey is APUXFXPZNCASPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2N3O3S/c1-6-17-14(19-18-6)23-5-11(20)9-3-7-2-8(15)4-10(16)12(7)22-13(9)21/h2-4H,5H2,1H3,(H,17,18,19).
What are the key properties of 6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one?
6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one has a molecular weight of 459.12 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]chromen-2-one is sourced from PubChem (CID 11762270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).