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

C21H23N5O2S — CID 12674313

IUPAC9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
SMILESCc1ccc2c(c1)C1(N3CCCC3)C(CCS2)N=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N5O2S/c1-15-4-9-19-18(14-15)21(24-11-2-3-12-24)20(10-13-29-19)22-23-25(21)16-5-7-17(8-6-16)26(27)28/h4-9,14,20H,2-3,10-13H2,1H3
InChIKeyNTRWBGJMSWWMKN-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.90
Rot. Bonds3

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

9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole (PubChem CID 12674313) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole.

Molecular Properties

Compound Name9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
PubChem CID12674313
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
SMILESCc1ccc2c(c1)C1(N3CCCC3)C(CCS2)N=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N5O2S/c1-15-4-9-19-18(14-15)21(24-11-2-3-12-24)20(10-13-29-19)22-23-25(21)16-5-7-17(8-6-16)26(27)28/h4-9,14,20H,2-3,10-13H2,1H3
InChIKeyNTRWBGJMSWWMKN-UHFFFAOYSA-N
XLogP4.90
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.90
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

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-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
4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine
CID 12674317

Frequently Asked Questions

What is the IUPAC name of 9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
The IUPAC name of 9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole (CID 12674313) is 9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole.
What is the SMILES notation for 9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
The canonical SMILES for 9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole is Cc1ccc2c(c1)C1(N3CCCC3)C(CCS2)N=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
The InChIKey is NTRWBGJMSWWMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-4-9-19-18(14-15)21(24-11-2-3-12-24)20(10-13-29-19)22-23-25(21)16-5-7-17(8-6-16)26(27)28/h4-9,14,20H,2-3,10-13H2,1H3.
What are the key properties of 9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole?
9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole has a molecular weight of 409.52 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole is sourced from PubChem (CID 12674313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).