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

C16H14BrN3O2S — CID 30400025

IUPAC7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESC=CCn1c(C)nnc1SCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C16H14BrN3O2S/c1-3-6-20-10(2)18-19-16(20)23-9-11-7-15(21)22-14-8-12(17)4-5-13(11)14/h3-5,7-8H,1,6,9H2,2H3
InChIKeyBJFOVVQYQGQALF-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.93
Rot. Bonds5

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

7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (PubChem CID 30400025) has the molecular formula C16H14BrN3O2S and a molecular weight of 392.28 g/mol. Its IUPAC name is 7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
PubChem CID30400025
Molecular FormulaC16H14BrN3O2S
Molecular Weight392.28 g/mol
Exact Mass391.00
IUPAC Name7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
SMILESC=CCn1c(C)nnc1SCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C16H14BrN3O2S/c1-3-6-20-10(2)18-19-16(20)23-9-11-7-15(21)22-14-8-12(17)4-5-13(11)14/h3-5,7-8H,1,6,9H2,2H3
InChIKeyBJFOVVQYQGQALF-UHFFFAOYSA-N
XLogP3.93
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60593744
7-bromo-4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 16518768
4-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 7876388
7-bromo-4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 29486584
7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 31719849
4-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-ethylchromen-2-one
CID 2404460
7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 78765403
7,8-dimethyl-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 4814265
3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096152
4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one
CID 102630516
7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 16539693
4-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 112784377

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one (CID 30400025) is 7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is C=CCn1c(C)nnc1SCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of 7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is BJFOVVQYQGQALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S/c1-3-6-20-10(2)18-19-16(20)23-9-11-7-15(21)22-14-8-12(17)4-5-13(11)14/h3-5,7-8H,1,6,9H2,2H3.
What are the key properties of 7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one?
7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 392.28 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 30400025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).