9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine

C18H18ClN5O2S — CID 12674311

IUPAC9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
SMILESCN(C)C12c3cc(Cl)ccc3SCCC1N=NN2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18ClN5O2S/c1-22(2)18-15-11-12(19)3-8-16(15)27-10-9-17(18)20-21-23(18)13-4-6-14(7-5-13)24(25)26/h3-8,11,17H,9-10H2,1-2H3
InChIKeyWIZJTZGQHKIQGN-UHFFFAOYSA-N
MW403.90 g/mol
LogP4.71
Rot. Bonds3

About 9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine

9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine (PubChem CID 12674311) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is 9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine.

Molecular Properties

Compound Name9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
PubChem CID12674311
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC Name9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
SMILESCN(C)C12c3cc(Cl)ccc3SCCC1N=NN2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18ClN5O2S/c1-22(2)18-15-11-12(19)3-8-16(15)27-10-9-17(18)20-21-23(18)13-4-6-14(7-5-13)24(25)26/h3-8,11,17H,9-10H2,1-2H3
InChIKeyWIZJTZGQHKIQGN-UHFFFAOYSA-N
XLogP4.71
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 54.71
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-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
9-chloro-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
CID 12674315
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-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine?
The IUPAC name of 9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine (CID 12674311) is 9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine.
What is the SMILES notation for 9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine?
The canonical SMILES for 9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine is CN(C)C12c3cc(Cl)ccc3SCCC1N=NN2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine?
The InChIKey is WIZJTZGQHKIQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-22(2)18-15-11-12(19)3-8-16(15)27-10-9-17(18)20-21-23(18)13-4-6-14(7-5-13)24(25)26/h3-8,11,17H,9-10H2,1-2H3.
What are the key properties of 9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine?
9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine has a molecular weight of 403.90 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine is sourced from PubChem (CID 12674311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).