1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C29H24N4O2S — CID 3177779

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C29H24N4O2S/c1-32-28(23-16-21-10-2-3-11-22(21)17-26(23)34)30-31-29(32)36-18-27(35)33-24-12-6-4-8-19(24)14-15-20-9-5-7-13-25(20)33/h2-13,16-17,34H,14-15,18H2,1H3
InChIKeyVMAQYWUMZIJZSM-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.90
Rot. Bonds4

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3177779) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3177779
Molecular FormulaC29H24N4O2S
Molecular Weight492.60 g/mol
Exact Mass492.16
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1cc2ccccc2cc1O
InChIInChI=1S/C29H24N4O2S/c1-32-28(23-16-21-10-2-3-11-22(21)17-26(23)34)30-31-29(32)36-18-27(35)33-24-12-6-4-8-19(24)14-15-20-9-5-7-13-25(20)33/h2-13,16-17,34H,14-15,18H2,1H3
InChIKeyVMAQYWUMZIJZSM-UHFFFAOYSA-N
XLogP5.90
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3177779) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1cc2ccccc2cc1O.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VMAQYWUMZIJZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2S/c1-32-28(23-16-21-10-2-3-11-22(21)17-26(23)34)30-31-29(32)36-18-27(35)33-24-12-6-4-8-19(24)14-15-20-9-5-7-13-25(20)33/h2-13,16-17,34H,14-15,18H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 492.60 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3177779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).