7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

C20H16BrN3O2S — CID 16518768

IUPAC7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCc1ccc(-c2nnc(SCc3cc(=O)oc4cc(Br)ccc34)n2C)cc1
InChIInChI=1S/C20H16BrN3O2S/c1-12-3-5-13(6-4-12)19-22-23-20(24(19)2)27-11-14-9-18(25)26-17-10-15(21)7-8-16(14)17/h3-10H,11H2,1-2H3
InChIKeyAGCOLQRROOBLDI-UHFFFAOYSA-N
MW442.34 g/mol
LogP4.95
Rot. Bonds4

About 7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (PubChem CID 16518768) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is 7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
PubChem CID16518768
Molecular FormulaC20H16BrN3O2S
Molecular Weight442.34 g/mol
Exact Mass441.01
IUPAC Name7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCc1ccc(-c2nnc(SCc3cc(=O)oc4cc(Br)ccc34)n2C)cc1
InChIInChI=1S/C20H16BrN3O2S/c1-12-3-5-13(6-4-12)19-22-23-20(24(19)2)27-11-14-9-18(25)26-17-10-15(21)7-8-16(14)17/h3-10H,11H2,1-2H3
InChIKeyAGCOLQRROOBLDI-UHFFFAOYSA-N
XLogP4.95
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 31719849
7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409
7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 30400025
6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 112784951
1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633354
7-methyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16511396
1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633321
7-bromo-4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 29486584
4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 5108141
6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7815216
7-methyl-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 2663080
7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 16539693

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (CID 16518768) is 7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is Cc1ccc(-c2nnc(SCc3cc(=O)oc4cc(Br)ccc34)n2C)cc1.
What is the InChIKey of 7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is AGCOLQRROOBLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c1-12-3-5-13(6-4-12)19-22-23-20(24(19)2)27-11-14-9-18(25)26-17-10-15(21)7-8-16(14)17/h3-10H,11H2,1-2H3.
What are the key properties of 7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 442.34 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 16518768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).