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

C20H20ClN5O2S — CID 12674315

IUPAC9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
SMILESO=[N+]([O-])c1ccc(N2N=NC3CCSc4ccc(Cl)cc4C32N2CCCC2)cc1
InChIInChI=1S/C20H20ClN5O2S/c21-14-3-8-18-17(13-14)20(24-10-1-2-11-24)19(9-12-29-18)22-23-25(20)15-4-6-16(7-5-15)26(27)28/h3-8,13,19H,1-2,9-12H2
InChIKeyWUVMATKRZYXSSY-UHFFFAOYSA-N
MW429.93 g/mol
LogP5.25
Rot. Bonds3

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

9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole (PubChem CID 12674315) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole.

Molecular Properties

Compound Name9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
PubChem CID12674315
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
SMILESO=[N+]([O-])c1ccc(N2N=NC3CCSc4ccc(Cl)cc4C32N2CCCC2)cc1
InChIInChI=1S/C20H20ClN5O2S/c21-14-3-8-18-17(13-14)20(24-10-1-2-11-24)19(9-12-29-18)22-23-25(20)15-4-6-16(7-5-15)26(27)28/h3-8,13,19H,1-2,9-12H2
InChIKeyWUVMATKRZYXSSY-UHFFFAOYSA-N
XLogP5.25
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
N,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
CID 12674310
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-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
CID 12674313
9-chloro-1-(4-chlorophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
CID 12674314
4-[9-chloro-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine
CID 12674316

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
The IUPAC name of 9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole (CID 12674315) is 9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole.
What is the SMILES notation for 9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
The canonical SMILES for 9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole is O=[N+]([O-])c1ccc(N2N=NC3CCSc4ccc(Cl)cc4C32N2CCCC2)cc1.
What is the InChIKey of 9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
The InChIKey is WUVMATKRZYXSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c21-14-3-8-18-17(13-14)20(24-10-1-2-11-24)19(9-12-29-18)22-23-25(20)15-4-6-16(7-5-15)26(27)28/h3-8,13,19H,1-2,9-12H2.
What are the key properties of 9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole has a molecular weight of 429.93 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole is sourced from PubChem (CID 12674315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).