6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C24H37N5O3S — CID 59101934

IUPAC6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)C1=NNC2SCC(C)=NN12
InChIInChI=1S/C24H37N5O3S/c1-3-4-5-6-7-8-9-10-11-12-13-22(32-21-16-14-20(15-17-21)29(30)31)23-25-26-24-28(23)27-19(2)18-33-24/h14-17,22,24,26H,3-13,18H2,1-2H3
InChIKeyMAFZCBNXMPXMKS-UHFFFAOYSA-N
MW475.66 g/mol
LogP6.28
Rot. Bonds15

About 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 59101934) has the molecular formula C24H37N5O3S and a molecular weight of 475.66 g/mol. Its IUPAC name is 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID59101934
Molecular FormulaC24H37N5O3S
Molecular Weight475.66 g/mol
Exact Mass475.26
IUPAC Name6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)C1=NNC2SCC(C)=NN12
InChIInChI=1S/C24H37N5O3S/c1-3-4-5-6-7-8-9-10-11-12-13-22(32-21-16-14-20(15-17-21)29(30)31)23-25-26-24-28(23)27-19(2)18-33-24/h14-17,22,24,26H,3-13,18H2,1-2H3
InChIKeyMAFZCBNXMPXMKS-UHFFFAOYSA-N
XLogP6.28
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-3-[1-(4-nitrophenoxy)hexyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 59101961
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
(2R)-2-(4-nitrophenoxy)tetradecanehydrazide
CID 95240315
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946
1-nitro-4-octadecoxybenzene
CID 4258205
5-(4-nitrophenoxy)-5-phenylpentan-1-amine
CID 118528015
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
10-(4-nitrophenoxy)carbonyloxy-2-octylhexadecanoic acid
CID 172728167
1-hexan-3-yloxy-4-nitrobenzene
CID 147757571
4-nitrophenol;1-nonoxynonane
CID 69294501

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 59101934) is 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)C1=NNC2SCC(C)=NN12.
What is the InChIKey of 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is MAFZCBNXMPXMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3S/c1-3-4-5-6-7-8-9-10-11-12-13-22(32-21-16-14-20(15-17-21)29(30)31)23-25-26-24-28(23)27-19(2)18-33-24/h14-17,22,24,26H,3-13,18H2,1-2H3.
What are the key properties of 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 475.66 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[1-(4-nitrophenoxy)tridecyl]-7,8a-dihydro-1H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 59101934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).