2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one

C20H16BrN5O2S — CID 134066676

IUPAC2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
SMILESC=CCn1nc(SCC2=NNC(=O)c3ccccc3O2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN5O2S/c1-2-11-26-18(13-7-9-14(21)10-8-13)22-20(25-26)29-12-17-23-24-19(27)15-5-3-4-6-16(15)28-17/h2-10H,1,11-12H2,(H,24,27)
InChIKeyLYSYAPKMWYQCAG-UHFFFAOYSA-N
MW470.35 g/mol
LogP4.12
Rot. Bonds6

About 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one

2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one (PubChem CID 134066676) has the molecular formula C20H16BrN5O2S and a molecular weight of 470.35 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
PubChem CID134066676
Molecular FormulaC20H16BrN5O2S
Molecular Weight470.35 g/mol
Exact Mass469.02
IUPAC Name2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one
SMILESC=CCn1nc(SCC2=NNC(=O)c3ccccc3O2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C20H16BrN5O2S/c1-2-11-26-18(13-7-9-14(21)10-8-13)22-20(25-26)29-12-17-23-24-19(27)15-5-3-4-6-16(15)28-17/h2-10H,1,11-12H2,(H,24,27)
InChIKeyLYSYAPKMWYQCAG-UHFFFAOYSA-N
XLogP4.12
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
The IUPAC name of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one (CID 134066676) is 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
The canonical SMILES for 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one is C=CCn1nc(SCC2=NNC(=O)c3ccccc3O2)nc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
The InChIKey is LYSYAPKMWYQCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2S/c1-2-11-26-18(13-7-9-14(21)10-8-13)22-20(25-26)29-12-17-23-24-19(27)15-5-3-4-6-16(15)28-17/h2-10H,1,11-12H2,(H,24,27).
What are the key properties of 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one?
2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one has a molecular weight of 470.35 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-1-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,3,4-benzoxadiazepin-5-one is sourced from PubChem (CID 134066676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).