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

C19H21N5O2S — CID 12674310

IUPACN,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
SMILESCc1ccc2c(c1)C1(N(C)C)C(CCS2)N=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O2S/c1-13-4-9-17-16(12-13)19(22(2)3)18(10-11-27-17)20-21-23(19)14-5-7-15(8-6-14)24(25)26/h4-9,12,18H,10-11H2,1-3H3
InChIKeyRLFJHUCHLNMYPR-UHFFFAOYSA-N
MW383.48 g/mol
LogP4.37
Rot. Bonds3

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

N,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine (PubChem CID 12674310) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is N,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine.

Molecular Properties

Compound NameN,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
PubChem CID12674310
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC NameN,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine
SMILESCc1ccc2c(c1)C1(N(C)C)C(CCS2)N=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O2S/c1-13-4-9-17-16(12-13)19(22(2)3)18(10-11-27-17)20-21-23(19)14-5-7-15(8-6-14)24(25)26/h4-9,12,18H,10-11H2,1-3H3
InChIKeyRLFJHUCHLNMYPR-UHFFFAOYSA-N
XLogP4.37
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.37
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

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1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
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5-methyl-1-(4-nitrophenyl)pyrazol-3-amine
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CID 121223861
tert-butyl N-[(4aR,11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzothiepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86728138
1-methyl-4-nitrobenzene;molecular nitrogen
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Frequently Asked Questions

What is the IUPAC name of N,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine?
The IUPAC name of N,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine (CID 12674310) is N,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine.
What is the SMILES notation for N,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine?
The canonical SMILES for N,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine is Cc1ccc2c(c1)C1(N(C)C)C(CCS2)N=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine?
The InChIKey is RLFJHUCHLNMYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13-4-9-17-16(12-13)19(22(2)3)18(10-11-27-17)20-21-23(19)14-5-7-15(8-6-14)24(25)26/h4-9,12,18H,10-11H2,1-3H3.
What are the key properties of N,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine?
N,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine has a molecular weight of 383.48 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,9-trimethyl-1-(4-nitrophenyl)-4,5-dihydro-3aH-[1]benzothiepino[4,5-d]triazol-10b-amine is sourced from PubChem (CID 12674310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).