5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide

C18H14N6O3S — CID 39089503

IUPAC5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1ccc2nc(NC(=O)c3nnn(-c4cccc([N+](=O)[O-])c4)c3C)sc2c1
InChIInChI=1S/C18H14N6O3S/c1-10-6-7-14-15(8-10)28-18(19-14)20-17(25)16-11(2)23(22-21-16)12-4-3-5-13(9-12)24(26)27/h3-9H,1-2H3,(H,19,20,25)
InChIKeyAEMQPPBPXDDFKP-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.65
Rot. Bonds4

About 5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide

5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 39089503) has the molecular formula C18H14N6O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is 5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID39089503
Molecular FormulaC18H14N6O3S
Molecular Weight394.42 g/mol
Exact Mass394.08
IUPAC Name5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1ccc2nc(NC(=O)c3nnn(-c4cccc([N+](=O)[O-])c4)c3C)sc2c1
InChIInChI=1S/C18H14N6O3S/c1-10-6-7-14-15(8-10)28-18(19-14)20-17(25)16-11(2)23(22-21-16)12-4-3-5-13(9-12)24(26)27/h3-9H,1-2H3,(H,19,20,25)
InChIKeyAEMQPPBPXDDFKP-UHFFFAOYSA-N
XLogP3.65
TPSA115.84 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 ≤ 53.65
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

5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55857715
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
1-(3,4-dimethylphenyl)-5-methyl-N-[4-methyl-5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 43837240
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 16803770
N-(1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 166156582
N-[(E)-1-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]ethylideneamino]-3-nitrobenzamide
CID 92844358
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide (CID 39089503) is 5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1ccc2nc(NC(=O)c3nnn(-c4cccc([N+](=O)[O-])c4)c3C)sc2c1.
What is the InChIKey of 5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is AEMQPPBPXDDFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3S/c1-10-6-7-14-15(8-10)28-18(19-14)20-17(25)16-11(2)23(22-21-16)12-4-3-5-13(9-12)24(26)27/h3-9H,1-2H3,(H,19,20,25).
What are the key properties of 5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide?
5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 39089503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).