8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

C17H13Cl2N3S — CID 15651065

IUPAC8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESClCc1nnc2n1-c1ccc(Cl)cc1SC(c1ccccc1)C2
InChIInChI=1S/C17H13Cl2N3S/c18-10-17-21-20-16-9-14(11-4-2-1-3-5-11)23-15-8-12(19)6-7-13(15)22(16)17/h1-8,14H,9-10H2
InChIKeyDBXXFDDMCKWWGW-UHFFFAOYSA-N
MW362.29 g/mol
LogP5.05
Rot. Bonds2

About 8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine

8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (PubChem CID 15651065) has the molecular formula C17H13Cl2N3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.

Molecular Properties

Compound Name8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
PubChem CID15651065
Molecular FormulaC17H13Cl2N3S
Molecular Weight362.29 g/mol
Exact Mass361.02
IUPAC Name8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
SMILESClCc1nnc2n1-c1ccc(Cl)cc1SC(c1ccccc1)C2
InChIInChI=1S/C17H13Cl2N3S/c18-10-17-21-20-16-9-14(11-4-2-1-3-5-11)23-15-8-12(19)6-7-13(15)22(16)17/h1-8,14H,9-10H2
InChIKeyDBXXFDDMCKWWGW-UHFFFAOYSA-N
XLogP5.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(9-chloro-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-yl)-N,N-dimethylmethanamine
CID 15651072
5-(2-chlorophenyl)-1-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
CID 15651081
1-(8-chloro-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N-methylmethanamine
CID 21495141
7-chloro-2,9-diphenyl-2,3-dihydrothieno[3,2-b]quinoline
CID 45112234
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
4-(8-chloro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-2-phenylthiomorpholine
CID 70513155
benzyl N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-(chloromethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 15573091
8-chloro-1-(methoxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 12560614
5-(4-chlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one
CID 10073416
3-[5-(chloromethyl)-4-(4-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 83967900
1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21495139
7-chloro-1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21495134

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The IUPAC name of 8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine (CID 15651065) is 8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine.
What is the SMILES notation for 8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The canonical SMILES for 8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is ClCc1nnc2n1-c1ccc(Cl)cc1SC(c1ccccc1)C2.
What is the InChIKey of 8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
The InChIKey is DBXXFDDMCKWWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3S/c18-10-17-21-20-16-9-14(11-4-2-1-3-5-11)23-15-8-12(19)6-7-13(15)22(16)17/h1-8,14H,9-10H2.
What are the key properties of 8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine?
8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine has a molecular weight of 362.29 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(chloromethyl)-5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine is sourced from PubChem (CID 15651065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).