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

C26H23N7OS — CID 649404

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C26H23N7OS/c1-31-24(16-32-23-13-7-4-10-20(23)27-30-32)28-29-26(31)35-17-25(34)33-21-11-5-2-8-18(21)14-15-19-9-3-6-12-22(19)33/h2-13H,14-17H2,1H3
InChIKeyPCAZGBYYRZNFPO-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.16
Rot. Bonds5

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

2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (PubChem CID 649404) has the molecular formula C26H23N7OS and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
PubChem CID649404
Molecular FormulaC26H23N7OS
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C26H23N7OS/c1-31-24(16-32-23-13-7-4-10-20(23)27-30-32)28-29-26(31)35-17-25(34)33-21-11-5-2-8-18(21)14-15-19-9-3-6-12-22(19)33/h2-13H,14-17H2,1H3
InChIKeyPCAZGBYYRZNFPO-UHFFFAOYSA-N
XLogP4.16
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-(1H-1,2,3-benzotriazol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 2816537
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
CID 3147984
2-[4-Allyl-5-(2-methyl-1H-indol-3-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(4-fluoro-benzyl)-acetamide
CID 1094856
1-Benzyl-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzimidazole
CID 1105872
N-(9-ethyl-9H-carbazol-3-yl)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2218748
Methyl 2-[5-(2-carbazol-9-ylethyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-ylt hio]acetate
CID 2224874
(5-Benzotriazol-1-ylmethyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 652387
1-(2,3-Dihydro-indol-1-yl)-2-{2-[2-(2-methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-benzoimidazol-1-yl}-ethanone
CID 653099
2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653973
1-Carbazol-9-yl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 750416
3-(1H-1,2,3-benzotriazol-1-ylmethyl)-6-[1,1'-biphenyl]-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 990326
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(4-methyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 1150461

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (CID 649404) is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The InChIKey is PCAZGBYYRZNFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7OS/c1-31-24(16-32-23-13-7-4-10-20(23)27-30-32)28-29-26(31)35-17-25(34)33-21-11-5-2-8-18(21)14-15-19-9-3-6-12-22(19)33/h2-13H,14-17H2,1H3.
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone has a molecular weight of 481.59 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is sourced from PubChem (CID 649404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).