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

C26H27Cl2N5OS — CID 23630501

IUPAC3-[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
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)c(Cl)c4)n2C)CC3)no1
InChIInChI=1S/C26H27Cl2N5OS/c1-17-14-24(31-34-17)20-5-4-18-8-11-33(12-9-19(18)15-20)10-3-13-35-26-30-29-25(32(26)2)21-6-7-22(27)23(28)16-21/h4-7,14-16H,3,8-13H2,1-2H3
InChIKeyVVGHIMUWASPVQJ-UHFFFAOYSA-N
MW528.51 g/mol
LogP6.34
Rot. Bonds7

About 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

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 (PubChem CID 23630501) has the molecular formula C26H27Cl2N5OS and a molecular weight of 528.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID23630501
Molecular FormulaC26H27Cl2N5OS
Molecular Weight528.51 g/mol
Exact Mass527.13
IUPAC Name3-[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
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)c(Cl)c4)n2C)CC3)no1
InChIInChI=1S/C26H27Cl2N5OS/c1-17-14-24(31-34-17)20-5-4-18-8-11-33(12-9-19(18)15-20)10-3-13-35-26-30-29-25(32(26)2)21-6-7-22(27)23(28)16-21/h4-7,14-16H,3,8-13H2,1-2H3
InChIKeyVVGHIMUWASPVQJ-UHFFFAOYSA-N
XLogP6.34
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 56.34
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-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)c(Cl)c4)n2C)CC3)no1.
What is the InChIKey of 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?
The InChIKey is VVGHIMUWASPVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5OS/c1-17-14-24(31-34-17)20-5-4-18-8-11-33(12-9-19(18)15-20)10-3-13-35-26-30-29-25(32(26)2)21-6-7-22(27)23(28)16-21/h4-7,14-16H,3,8-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 528.51 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23630501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).