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

C23H20N4O2S — CID 1165905

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccco1
InChIInChI=1S/C23H20N4O2S/c1-26-22(20-11-6-14-29-20)24-25-23(26)30-15-21(28)27-18-9-4-2-7-16(18)12-13-17-8-3-5-10-19(17)27/h2-11,14H,12-13,15H2,1H3
InChIKeyYZPWCVWRNXIKDJ-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.63
Rot. Bonds4

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

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1165905) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-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-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1165905
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccco1
InChIInChI=1S/C23H20N4O2S/c1-26-22(20-11-6-14-29-20)24-25-23(26)30-15-21(28)27-18-9-4-2-7-16(18)12-13-17-8-3-5-10-19(17)27/h2-11,14H,12-13,15H2,1H3
InChIKeyYZPWCVWRNXIKDJ-UHFFFAOYSA-N
XLogP4.63
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 23943457
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 647651
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40987077
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7816610
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 9342883
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 857600
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 46674775
1-(2,3-dihydroindol-1-yl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23744227
N-(2,6-dimethylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2701619
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7471925
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34014824
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 803006

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-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-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1165905) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-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-(furan-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-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccco1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is YZPWCVWRNXIKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-26-22(20-11-6-14-29-20)24-25-23(26)30-15-21(28)27-18-9-4-2-7-16(18)12-13-17-8-3-5-10-19(17)27/h2-11,14H,12-13,15H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 416.51 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 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-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1165905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).