N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

C17H16N6O2S — CID 7052198

IUPACN,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCN(C)c1ccc([C@H]2Nn3c(nnc3-c3cccc([N+](=O)[O-])c3)S2)cc1
InChIInChI=1S/C17H16N6O2S/c1-21(2)13-8-6-11(7-9-13)16-20-22-15(18-19-17(22)26-16)12-4-3-5-14(10-12)23(24)25/h3-10,16,20H,1-2H3/t16-/m0/s1
InChIKeyWNZMCGOFONPLBG-INIZCTEOSA-N
MW368.42 g/mol
LogP3.27
Rot. Bonds4

About N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 7052198) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID7052198
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC NameN,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCN(C)c1ccc([C@H]2Nn3c(nnc3-c3cccc([N+](=O)[O-])c3)S2)cc1
InChIInChI=1S/C17H16N6O2S/c1-21(2)13-8-6-11(7-9-13)16-20-22-15(18-19-17(22)26-16)12-4-3-5-14(10-12)23(24)25/h3-10,16,20H,1-2H3/t16-/m0/s1
InChIKeyWNZMCGOFONPLBG-INIZCTEOSA-N
XLogP3.27
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
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

2-methoxy-4-[(6R)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 7052195
2-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 7052174
(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052177
4-[3-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 2747854
N-hydroxy-3-[(6R)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]benzeneamine oxide
CID 163150436
N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline
CID 91755727
6-(2-methoxyphenyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2747841
N,N-dimethyl-4-[2-(3-nitrophenyl)oxaziridin-3-yl]aniline
CID 71394096
N-[4-[(6R)-3-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-oxidohydroxylamine
CID 163177313
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
4-[4-(2,4-dinitrophenyl)-10-(3-methylphenyl)-7-thia-1,3,4,9,11-pentazatricyclo[6.3.0.02,6]undeca-2,8,10-trien-5-yl]-N,N-dimethylaniline
CID 100998223
N-[4-(dimethylamino)phenyl]-3-methyl-6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 43953558

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 7052198) is N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is CN(C)c1ccc([C@H]2Nn3c(nnc3-c3cccc([N+](=O)[O-])c3)S2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is WNZMCGOFONPLBG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16N6O2S/c1-21(2)13-8-6-11(7-9-13)16-20-22-15(18-19-17(22)26-16)12-4-3-5-14(10-12)23(24)25/h3-10,16,20H,1-2H3/t16-/m0/s1.
What are the key properties of N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 368.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(6S)-3-(3-nitrophenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 7052198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).