9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole

C20H20Cl2N4S — CID 12674314

IUPAC9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
SMILESClc1ccc(N2N=NC3CCSc4ccc(Cl)cc4C32N2CCCC2)cc1
InChIInChI=1S/C20H20Cl2N4S/c21-14-3-6-16(7-4-14)26-20(25-10-1-2-11-25)17-13-15(22)5-8-18(17)27-12-9-19(20)23-24-26/h3-8,13,19H,1-2,9-12H2
InChIKeyBXIIJWJRJYMSAP-UHFFFAOYSA-N
MW419.38 g/mol
LogP5.99
Rot. Bonds2

About 9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole

9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole (PubChem CID 12674314) has the molecular formula C20H20Cl2N4S and a molecular weight of 419.38 g/mol. Its IUPAC name is 9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole.

Molecular Properties

Compound Name9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
PubChem CID12674314
Molecular FormulaC20H20Cl2N4S
Molecular Weight419.38 g/mol
Exact Mass418.08
IUPAC Name9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
SMILESClc1ccc(N2N=NC3CCSc4ccc(Cl)cc4C32N2CCCC2)cc1
InChIInChI=1S/C20H20Cl2N4S/c21-14-3-6-16(7-4-14)26-20(25-10-1-2-11-25)17-13-15(22)5-8-18(17)27-12-9-19(20)23-24-26/h3-8,13,19H,1-2,9-12H2
InChIKeyBXIIJWJRJYMSAP-UHFFFAOYSA-N
XLogP5.99
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
CID 12674309
9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
CID 12674311
9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
CID 12674312
9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
CID 12674315

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
The IUPAC name of 9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole (CID 12674314) is 9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole.
What is the SMILES notation for 9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
The canonical SMILES for 9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole is Clc1ccc(N2N=NC3CCSc4ccc(Cl)cc4C32N2CCCC2)cc1.
What is the InChIKey of 9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
The InChIKey is BXIIJWJRJYMSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4S/c21-14-3-6-16(7-4-14)26-20(25-10-1-2-11-25)17-13-15(22)5-8-18(17)27-12-9-19(20)23-24-26/h3-8,13,19H,1-2,9-12H2.
What are the key properties of 9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole has a molecular weight of 419.38 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole is sourced from PubChem (CID 12674314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).