3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole

C21H27N5OS — CID 23630503

IUPAC3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C)n2C)CC3)no1
InChIInChI=1S/C21H27N5OS/c1-15-13-20(24-27-15)19-6-5-17-7-10-26(11-8-18(17)14-19)9-4-12-28-21-23-22-16(2)25(21)3/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyYVOIVVWXMHBXQF-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.67
Rot. Bonds6

About 3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole

3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole (PubChem CID 23630503) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
PubChem CID23630503
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C)n2C)CC3)no1
InChIInChI=1S/C21H27N5OS/c1-15-13-20(24-27-15)19-6-5-17-7-10-26(11-8-18(17)14-19)9-4-12-28-21-23-22-16(2)25(21)3/h5-6,13-14H,4,7-12H2,1-3H3
InChIKeyYVOIVVWXMHBXQF-UHFFFAOYSA-N
XLogP3.67
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole with MolForge

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Related Compounds

5-Methyl-3-[3-[3-[[4-methyl-5-(2-methylquinolin-6-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
CID 23630903
3-[3-[3-[[5-(3,4-Dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
CID 23630501
3-[3-[3-[[5-(4-Methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
CID 23630606
5-Methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
CID 23631091
3-[3-[3-[[5-(3-Methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
CID 23631173
3-[3-[3-[[5-(4-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
CID 23631454
CID 11518972
CID 11518972
7-(5-methyl-3-isoxazolyl)-3-(3-{[4-methyl-5-(2-methyl-5-quinolinyl)-4H-1,2,4-triazol-3-yl]thio}propyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 23630902
3-[3-[3-[[5-(2,3-Dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
CID 23630998
4-[4-Methyl-5-[3-[7-(5-methyl-1,2-oxazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzonitrile
CID 23631636
CID 121304710
CID 121304710
5-Methyl-3-[3-[3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
CID 23630497

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole (CID 23630503) is 3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole is Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(C)n2C)CC3)no1.
What is the InChIKey of 3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole?
The InChIKey is YVOIVVWXMHBXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-15-13-20(24-27-15)19-6-5-17-7-10-26(11-8-18(17)14-19)9-4-12-28-21-23-22-16(2)25(21)3/h5-6,13-14H,4,7-12H2,1-3H3.
What are the key properties of 3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole?
3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole has a molecular weight of 397.55 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 23630503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).