5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine

C23H22ClN3OS — CID 142639797

IUPAC5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine
SMILESCOc1ccc(CC2N=C(c3ccc(Cl)cc3)c3ccccc3NN2SC)cc1
InChIInChI=1S/C23H22ClN3OS/c1-28-19-13-7-16(8-14-19)15-22-25-23(17-9-11-18(24)12-10-17)20-5-3-4-6-21(20)26-27(22)29-2/h3-14,22,26H,15H2,1-2H3
InChIKeyNEOKICBOHUFFNN-UHFFFAOYSA-N
MW423.97 g/mol
LogP5.68
Rot. Bonds5

About 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine

5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine (PubChem CID 142639797) has the molecular formula C23H22ClN3OS and a molecular weight of 423.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine
PubChem CID142639797
Molecular FormulaC23H22ClN3OS
Molecular Weight423.97 g/mol
Exact Mass423.12
IUPAC Name5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine
SMILESCOc1ccc(CC2N=C(c3ccc(Cl)cc3)c3ccccc3NN2SC)cc1
InChIInChI=1S/C23H22ClN3OS/c1-28-19-13-7-16(8-14-19)15-22-25-23(17-9-11-18(24)12-10-17)20-5-3-4-6-21(20)26-27(22)29-2/h3-14,22,26H,15H2,1-2H3
InChIKeyNEOKICBOHUFFNN-UHFFFAOYSA-N
XLogP5.68
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.97
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine?
The IUPAC name of 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine (CID 142639797) is 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine is COc1ccc(CC2N=C(c3ccc(Cl)cc3)c3ccccc3NN2SC)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine?
The InChIKey is NEOKICBOHUFFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3OS/c1-28-19-13-7-16(8-14-19)15-22-25-23(17-9-11-18(24)12-10-17)20-5-3-4-6-21(20)26-27(22)29-2/h3-14,22,26H,15H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine?
5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine has a molecular weight of 423.97 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1,3-dihydro-1,2,4-benzotriazepine is sourced from PubChem (CID 142639797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).