N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide

C18H14N6O3S — CID 3307007

IUPACN-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide
SMILESCc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N6O3S/c1-10-9-12(17-22-23-11(2)20-21-18(23)28-17)7-8-14(10)19-16(25)13-5-3-4-6-15(13)24(26)27/h3-9H,1-2H3,(H,19,25)
InChIKeyPMTGQRHSQNYSSD-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.63
Rot. Bonds4

About N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide

N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide (PubChem CID 3307007) has the molecular formula C18H14N6O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide
PubChem CID3307007
Molecular FormulaC18H14N6O3S
Molecular Weight394.42 g/mol
Exact Mass394.08
IUPAC NameN-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide
SMILESCc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N6O3S/c1-10-9-12(17-22-23-11(2)20-21-18(23)28-17)7-8-14(10)19-16(25)13-5-3-4-6-15(13)24(26)27/h3-9H,1-2H3,(H,19,25)
InChIKeyPMTGQRHSQNYSSD-UHFFFAOYSA-N
XLogP3.63
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.63
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

N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17109869
5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide
CID 4673996
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
CID 4653774
4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4040795
4-bromo-3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
CID 17117779
4-ethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3922302
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-propan-2-ylbenzamide
CID 3472704
3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4308386
3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide
CID 4210957
5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3970551
4-butoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3890519
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 2953584

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide (CID 3307007) is N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide is Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide?
The InChIKey is PMTGQRHSQNYSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3S/c1-10-9-12(17-22-23-11(2)20-21-18(23)28-17)7-8-14(10)19-16(25)13-5-3-4-6-15(13)24(26)27/h3-9H,1-2H3,(H,19,25).
What are the key properties of N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide?
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide has a molecular weight of 394.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 3307007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).