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;hydrochloride

C26H29Cl2N5OS — CID 23631453

IUPAC3-[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;hydrochloride
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)cc4)n2C)CC3)no1.Cl
InChIInChI=1S/C26H28ClN5OS.ClH/c1-18-16-24(30-33-18)22-5-4-19-10-13-32(14-11-21(19)17-22)12-3-15-34-26-29-28-25(31(26)2)20-6-8-23(27)9-7-20;/h4-9,16-17H,3,10-15H2,1-2H3;1H
InChIKeyJVKCVGXXGKPUER-UHFFFAOYSA-N
MW530.53 g/mol
LogP6.10
Rot. Bonds7

About 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;hydrochloride

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;hydrochloride (PubChem CID 23631453) has the molecular formula C26H29Cl2N5OS and a molecular weight of 530.53 g/mol. Its IUPAC name is 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;hydrochloride.

Molecular Properties

Compound Name3-[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;hydrochloride
PubChem CID23631453
Molecular FormulaC26H29Cl2N5OS
Molecular Weight530.53 g/mol
Exact Mass529.15
IUPAC Name3-[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;hydrochloride
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)cc4)n2C)CC3)no1.Cl
InChIInChI=1S/C26H28ClN5OS.ClH/c1-18-16-24(30-33-18)22-5-4-19-10-13-32(14-11-21(19)17-22)12-3-15-34-26-29-28-25(31(26)2)20-6-8-23(27)9-7-20;/h4-9,16-17H,3,10-15H2,1-2H3;1H
InChIKeyJVKCVGXXGKPUER-UHFFFAOYSA-N
XLogP6.10
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.53
LogP ≤ 56.10
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-(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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;hydrochloride?
The IUPAC name of 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;hydrochloride (CID 23631453) is 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;hydrochloride.
What is the SMILES notation for 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;hydrochloride?
The canonical SMILES for 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;hydrochloride is Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccc(Cl)cc4)n2C)CC3)no1.Cl.
What is the InChIKey of 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;hydrochloride?
The InChIKey is JVKCVGXXGKPUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5OS.ClH/c1-18-16-24(30-33-18)22-5-4-19-10-13-32(14-11-21(19)17-22)12-3-15-34-26-29-28-25(31(26)2)20-6-8-23(27)9-7-20;/h4-9,16-17H,3,10-15H2,1-2H3;1H.
What are the key properties of 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;hydrochloride?
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;hydrochloride has a molecular weight of 530.53 g/mol, XLogP of 6.10, 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-(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;hydrochloride is sourced from PubChem (CID 23631453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).