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

C20H16BrN3O3S — CID 31719849

IUPAC7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCOc1ccc(-c2nnc(SCc3cc(=O)oc4cc(Br)ccc34)n2C)cc1
InChIInChI=1S/C20H16BrN3O3S/c1-24-19(12-3-6-15(26-2)7-4-12)22-23-20(24)28-11-13-9-18(25)27-17-10-14(21)5-8-16(13)17/h3-10H,11H2,1-2H3
InChIKeyJSYATWFJYCRYEA-UHFFFAOYSA-N
MW458.34 g/mol
LogP4.65
Rot. Bonds5

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

7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (PubChem CID 31719849) has the molecular formula C20H16BrN3O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is 7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
PubChem CID31719849
Molecular FormulaC20H16BrN3O3S
Molecular Weight458.34 g/mol
Exact Mass457.01
IUPAC Name7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
SMILESCOc1ccc(-c2nnc(SCc3cc(=O)oc4cc(Br)ccc34)n2C)cc1
InChIInChI=1S/C20H16BrN3O3S/c1-24-19(12-3-6-15(26-2)7-4-12)22-23-20(24)28-11-13-9-18(25)27-17-10-14(21)5-8-16(13)17/h3-10H,11H2,1-2H3
InChIKeyJSYATWFJYCRYEA-UHFFFAOYSA-N
XLogP4.65
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16518768
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 3431081
6-chloro-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 30114047
7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 30400025
7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one
CID 35041299
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-methoxy-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7262981
7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409
7-bromo-4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 29486584
7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7816378
1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzo[f]chromen-3-one
CID 2633321

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one (CID 31719849) is 7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is COc1ccc(-c2nnc(SCc3cc(=O)oc4cc(Br)ccc34)n2C)cc1.
What is the InChIKey of 7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is JSYATWFJYCRYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3S/c1-24-19(12-3-6-15(26-2)7-4-12)22-23-20(24)28-11-13-9-18(25)27-17-10-14(21)5-8-16(13)17/h3-10H,11H2,1-2H3.
What are the key properties of 7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one?
7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 458.34 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 31719849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).