4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine

C17H18N4S — CID 3439448

IUPAC4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine
SMILESCc1cccc2c1SCCN(Cn1nnc3ccccc31)C2
InChIInChI=1S/C17H18N4S/c1-13-5-4-6-14-11-20(9-10-22-17(13)14)12-21-16-8-3-2-7-15(16)18-19-21/h2-8H,9-12H2,1H3
InChIKeyNQGVCBYEKHCAGK-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.31
Rot. Bonds2

About 4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine

4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 3439448) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine
PubChem CID3439448
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine
SMILESCc1cccc2c1SCCN(Cn1nnc3ccccc31)C2
InChIInChI=1S/C17H18N4S/c1-13-5-4-6-14-11-20(9-10-22-17(13)14)12-21-16-8-3-2-7-15(16)18-19-21/h2-8H,9-12H2,1H3
InChIKeyNQGVCBYEKHCAGK-UHFFFAOYSA-N
XLogP3.31
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine
CID 3613481
2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 3715084
1-(pyrrolidin-1-ylmethyl)benzotriazole;hydrochloride
CID 73012311
2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 5184443
1-(benzotriazol-1-ylmethyl)-3-[(4-methylphenyl)methyl]-2,4-dihydroquinazoline
CID 11783585
1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole
CID 6490953
1-[3-(2-methylphenoxy)propyl]benzotriazole
CID 3161273
1-[(3-methyl-2-phenylphenyl)methyl]benzotriazole
CID 134125631
1-[[4-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]benzotriazole
CID 90748513
1-[2-(4-methylpiperidin-1-yl)ethyl]benzotriazole
CID 22989594
N-(benzotriazol-1-ylmethyl)-4-methylpiperazin-1-amine
CID 170856759
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine (CID 3439448) is 4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine is Cc1cccc2c1SCCN(Cn1nnc3ccccc31)C2.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is NQGVCBYEKHCAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-13-5-4-6-14-11-20(9-10-22-17(13)14)12-21-16-8-3-2-7-15(16)18-19-21/h2-8H,9-12H2,1H3.
What are the key properties of 4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine?
4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 310.43 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 3439448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).