7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

C34H30N6O5S2 — CID 160570773

IUPAC7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESCc1nnc2n1-c1cccc(S(=O)(=O)c3ccccc3)c1COC2.Cc1nnc2n1-c1cccc(S(=O)c3ccccc3)c1COC2
InChIInChI=1S/C17H15N3O3S.C17H15N3O2S/c1-12-18-19-17-11-23-10-14-15(20(12)17)8-5-9-16(14)24(21,22)13-6-3-2-4-7-13;1-12-18-19-17-11-22-10-14-15(20(12)17)8-5-9-16(14)23(21)13-6-3-2-4-7-13/h2-9H,10-11H2,1H3;2-9H,10-11H2,1H3
InChIKeyRANCRZLKIBYARC-UHFFFAOYSA-N
MW666.79 g/mol
LogP5.21
Rot. Bonds4

About 7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (PubChem CID 160570773) has the molecular formula C34H30N6O5S2 and a molecular weight of 666.79 g/mol. Its IUPAC name is 7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.

Molecular Properties

Compound Name7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
PubChem CID160570773
Molecular FormulaC34H30N6O5S2
Molecular Weight666.79 g/mol
Exact Mass666.17
IUPAC Name7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESCc1nnc2n1-c1cccc(S(=O)(=O)c3ccccc3)c1COC2.Cc1nnc2n1-c1cccc(S(=O)c3ccccc3)c1COC2
InChIInChI=1S/C17H15N3O3S.C17H15N3O2S/c1-12-18-19-17-11-23-10-14-15(20(12)17)8-5-9-16(14)24(21,22)13-6-3-2-4-7-13;1-12-18-19-17-11-22-10-14-15(20(12)17)8-5-9-16(14)23(21)13-6-3-2-4-7-13/h2-9H,10-11H2,1H3;2-9H,10-11H2,1H3
InChIKeyRANCRZLKIBYARC-UHFFFAOYSA-N
XLogP5.21
TPSA131.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The IUPAC name of 7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (CID 160570773) is 7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.
What is the SMILES notation for 7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The canonical SMILES for 7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is Cc1nnc2n1-c1cccc(S(=O)(=O)c3ccccc3)c1COC2.Cc1nnc2n1-c1cccc(S(=O)c3ccccc3)c1COC2.
What is the InChIKey of 7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The InChIKey is RANCRZLKIBYARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S.C17H15N3O2S/c1-12-18-19-17-11-23-10-14-15(20(12)17)8-5-9-16(14)24(21,22)13-6-3-2-4-7-13;1-12-18-19-17-11-22-10-14-15(20(12)17)8-5-9-16(14)23(21)13-6-3-2-4-7-13/h2-9H,10-11H2,1H3;2-9H,10-11H2,1H3.
What are the key properties of 7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine has a molecular weight of 666.79 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfinyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine;7-(benzenesulfonyl)-1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is sourced from PubChem (CID 160570773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).