4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide

C11H7F3N4O3S — CID 17013766

IUPAC4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N4O3S/c1-5-9(22-17-16-5)10(19)15-6-2-3-8(18(20)21)7(4-6)11(12,13)14/h2-4H,1H3,(H,15,19)
InChIKeyRRQCYWAELREYPE-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.03
Rot. Bonds3

About 4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide

4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide (PubChem CID 17013766) has the molecular formula C11H7F3N4O3S and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
PubChem CID17013766
Molecular FormulaC11H7F3N4O3S
Molecular Weight332.26 g/mol
Exact Mass332.02
IUPAC Name4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide
SMILESCc1nnsc1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H7F3N4O3S/c1-5-9(22-17-16-5)10(19)15-6-2-3-8(18(20)21)7(4-6)11(12,13)14/h2-4H,1H3,(H,15,19)
InChIKeyRRQCYWAELREYPE-UHFFFAOYSA-N
XLogP3.03
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 7576779
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
N-(3,4-dichlorophenyl)-4-methylthiadiazole-5-carboxamide
CID 7293435
N-(3-hydroxy-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 64792721
N-(2,1,3-benzothiadiazol-5-yl)-4-methylthiadiazole-5-carboxamide
CID 20897506
3,4-difluoro-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807209
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919
4-bromo-3,5-dimethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 112807205
N-(4-amino-3-bromophenyl)-4-methylthiadiazole-5-carboxamide
CID 82862458
3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
5-chloro-N-[4-nitro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 75453640

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide (CID 17013766) is 4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide?
The InChIKey is RRQCYWAELREYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N4O3S/c1-5-9(22-17-16-5)10(19)15-6-2-3-8(18(20)21)7(4-6)11(12,13)14/h2-4H,1H3,(H,15,19).
What are the key properties of 4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide?
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide has a molecular weight of 332.26 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 17013766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).