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

C21H23N5O3S — CID 12674317

IUPAC4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine
SMILESCc1ccc2c(c1)C1(N3CCOCC3)C(CCS2)N=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N5O3S/c1-15-2-7-19-18(14-15)21(24-9-11-29-12-10-24)20(8-13-30-19)22-23-25(21)16-3-5-17(6-4-16)26(27)28/h2-7,14,20H,8-13H2,1H3
InChIKeyGZUTWQUGYGONLR-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.14
Rot. Bonds3

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

4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine (PubChem CID 12674317) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine.

Molecular Properties

Compound Name4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine
PubChem CID12674317
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine
SMILESCc1ccc2c(c1)C1(N3CCOCC3)C(CCS2)N=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H23N5O3S/c1-15-2-7-19-18(14-15)21(24-9-11-29-12-10-24)20(8-13-30-19)22-23-25(21)16-3-5-17(6-4-16)26(27)28/h2-7,14,20H,8-13H2,1H3
InChIKeyGZUTWQUGYGONLR-UHFFFAOYSA-N
XLogP4.14
TPSA83.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methyl-1-(4-nitrophenyl)-10b-pyrrolidin-1-yl-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazole
CID 12674313
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 4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine?
The IUPAC name of 4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine (CID 12674317) is 4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine.
What is the SMILES notation for 4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine?
The canonical SMILES for 4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine is Cc1ccc2c(c1)C1(N3CCOCC3)C(CCS2)N=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine?
The InChIKey is GZUTWQUGYGONLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-15-2-7-19-18(14-15)21(24-9-11-29-12-10-24)20(8-13-30-19)22-23-25(21)16-3-5-17(6-4-16)26(27)28/h2-7,14,20H,8-13H2,1H3.
What are the key properties of 4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine?
4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine has a molecular weight of 425.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-yl]morpholine is sourced from PubChem (CID 12674317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).