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

C18H18ClFN4S — CID 12674309

IUPAC9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
SMILESCN(C)C12c3cc(Cl)ccc3SCCC1N=NN2c1ccc(F)cc1
InChIInChI=1S/C18H18ClFN4S/c1-23(2)18-15-11-12(19)3-8-16(15)25-10-9-17(18)21-22-24(18)14-6-4-13(20)5-7-14/h3-8,11,17H,9-10H2,1-2H3
InChIKeyXCXYSKYLOVFQTC-UHFFFAOYSA-N
MW376.89 g/mol
LogP4.95
Rot. Bonds2

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

9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine (PubChem CID 12674309) has the molecular formula C18H18ClFN4S and a molecular weight of 376.89 g/mol. Its IUPAC name is 9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine.

Molecular Properties

Compound Name9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
PubChem CID12674309
Molecular FormulaC18H18ClFN4S
Molecular Weight376.89 g/mol
Exact Mass376.09
IUPAC Name9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
SMILESCN(C)C12c3cc(Cl)ccc3SCCC1N=NN2c1ccc(F)cc1
InChIInChI=1S/C18H18ClFN4S/c1-23(2)18-15-11-12(19)3-8-16(15)25-10-9-17(18)21-22-24(18)14-6-4-13(20)5-7-14/h3-8,11,17H,9-10H2,1-2H3
InChIKeyXCXYSKYLOVFQTC-UHFFFAOYSA-N
XLogP4.95
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-chloro-N,N-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
CID 12674311
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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine?
The IUPAC name of 9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine (CID 12674309) is 9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine.
What is the SMILES notation for 9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine?
The canonical SMILES for 9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine is CN(C)C12c3cc(Cl)ccc3SCCC1N=NN2c1ccc(F)cc1.
What is the InChIKey of 9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine?
The InChIKey is XCXYSKYLOVFQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4S/c1-23(2)18-15-11-12(19)3-8-16(15)25-10-9-17(18)21-22-24(18)14-6-4-13(20)5-7-14/h3-8,11,17H,9-10H2,1-2H3.
What are the key properties of 9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine?
9-chloro-1-(4-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine has a molecular weight of 376.89 g/mol, XLogP of 4.95, 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-fluorophenyl)-N,N-dimethyl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine is sourced from PubChem (CID 12674309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).