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

C16H16N4S — CID 3613481

IUPAC4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine
SMILESc1ccc2c(c1)CN(Cn1nnc3ccccc31)CCS2
InChIInChI=1S/C16H16N4S/c1-4-8-16-13(5-1)11-19(9-10-21-16)12-20-15-7-3-2-6-14(15)17-18-20/h1-8H,9-12H2
InChIKeyYMEMBEJIXHGPGI-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.00
Rot. Bonds2

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

4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 3613481) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine
PubChem CID3613481
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine
SMILESc1ccc2c(c1)CN(Cn1nnc3ccccc31)CCS2
InChIInChI=1S/C16H16N4S/c1-4-8-16-13(5-1)11-19(9-10-21-16)12-20-15-7-3-2-6-14(15)17-18-20/h1-8H,9-12H2
InChIKeyYMEMBEJIXHGPGI-UHFFFAOYSA-N
XLogP3.00
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzotriazol-1-ylmethyl)-9-methyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 3439448
1-(pyrrolidin-1-ylmethyl)benzotriazole;hydrochloride
CID 73012311
2-(benzotriazol-1-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 3715084
2-(benzotriazol-1-ylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 5184443
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
1-(benzotriazol-1-ylmethyl)-3-[(4-methylphenyl)methyl]-2,4-dihydroquinazoline
CID 11783585
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-(2H-pyridin-1-ylmethyl)benzotriazole
CID 53446690
1-(benzimidazol-1-ylmethyl)benzotriazole;dihydrate
CID 139207286
1-(benzotriazol-1-yl)-3-phenothiazin-10-ylpropan-2-ol
CID 2897268

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine (CID 3613481) is 4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine is c1ccc2c(c1)CN(Cn1nnc3ccccc31)CCS2.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is YMEMBEJIXHGPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-4-8-16-13(5-1)11-19(9-10-21-16)12-20-15-7-3-2-6-14(15)17-18-20/h1-8H,9-12H2.
What are the key properties of 4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine?
4-(benzotriazol-1-ylmethyl)-3,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 296.40 g/mol, XLogP of 3.00, 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)-3,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 3613481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).