9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole

C21H24N4S — CID 12674312

IUPAC9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
SMILESCc1ccc2c(c1)C1(N3CCCC3)C(CCS2)N=NN1c1ccccc1
InChIInChI=1S/C21H24N4S/c1-16-9-10-19-18(15-16)21(24-12-5-6-13-24)20(11-14-26-19)22-23-25(21)17-7-3-2-4-8-17/h2-4,7-10,15,20H,5-6,11-14H2,1H3
InChIKeyJUGKXROAMXJIAL-UHFFFAOYSA-N
MW364.52 g/mol
LogP5.00
Rot. Bonds2

About 9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole

9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole (PubChem CID 12674312) has the molecular formula C21H24N4S and a molecular weight of 364.52 g/mol. Its IUPAC name is 9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole.

Molecular Properties

Compound Name9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
PubChem CID12674312
Molecular FormulaC21H24N4S
Molecular Weight364.52 g/mol
Exact Mass364.17
IUPAC Name9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
SMILESCc1ccc2c(c1)C1(N3CCCC3)C(CCS2)N=NN1c1ccccc1
InChIInChI=1S/C21H24N4S/c1-16-9-10-19-18(15-16)21(24-12-5-6-13-24)20(11-14-26-19)22-23-25(21)17-7-3-2-4-8-17/h2-4,7-10,15,20H,5-6,11-14H2,1H3
InChIKeyJUGKXROAMXJIAL-UHFFFAOYSA-N
XLogP5.00
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-Dimethyl-13-thia-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaene
CID 53674693
1-[2-(3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-6-methyl-1,2-dihydroquinolin-4-yl]pyrrolidin-3-amine
CID 123182345
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

Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
The IUPAC name of 9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole (CID 12674312) is 9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole.
What is the SMILES notation for 9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
The canonical SMILES for 9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole is Cc1ccc2c(c1)C1(N3CCCC3)C(CCS2)N=NN1c1ccccc1.
What is the InChIKey of 9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
The InChIKey is JUGKXROAMXJIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S/c1-16-9-10-19-18(15-16)21(24-12-5-6-13-24)20(11-14-26-19)22-23-25(21)17-7-3-2-4-8-17/h2-4,7-10,15,20H,5-6,11-14H2,1H3.
What are the key properties of 9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole has a molecular weight of 364.52 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1-phenyl-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole is sourced from PubChem (CID 12674312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).