N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide

C19H16F3N5O4S — CID 38273318

IUPACN-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16F3N5O4S/c1-25(10-13-5-3-4-6-15(13)31-19(20,21)22)17(28)12-7-8-16(14(9-12)27(29)30)32-18-24-23-11-26(18)2/h3-9,11H,10H2,1-2H3
InChIKeyOACXJSBSBJEOFD-UHFFFAOYSA-N
MW467.43 g/mol
LogP4.05
Rot. Bonds7

About N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide

N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 38273318) has the molecular formula C19H16F3N5O4S and a molecular weight of 467.43 g/mol. Its IUPAC name is N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID38273318
Molecular FormulaC19H16F3N5O4S
Molecular Weight467.43 g/mol
Exact Mass467.09
IUPAC NameN-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16F3N5O4S/c1-25(10-13-5-3-4-6-15(13)31-19(20,21)22)17(28)12-7-8-16(14(9-12)27(29)30)32-18-24-23-11-26(18)2/h3-9,11H,10H2,1-2H3
InChIKeyOACXJSBSBJEOFD-UHFFFAOYSA-N
XLogP4.05
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
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-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 60559724
N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 60533844
2-(2-methylphenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 9273459
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
[2-oxo-2-(2-phenylethylamino)ethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2358321
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
[2-(benzylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2362643
N-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645
N-(cyclopropylmethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-propylbenzamide
CID 51166166
(4-tert-butyl-2-methylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 18209008
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2604091

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide (CID 38273318) is N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is CN(Cc1ccccc1OC(F)(F)F)C(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is OACXJSBSBJEOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O4S/c1-25(10-13-5-3-4-6-15(13)31-19(20,21)22)17(28)12-7-8-16(14(9-12)27(29)30)32-18-24-23-11-26(18)2/h3-9,11H,10H2,1-2H3.
What are the key properties of N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide?
N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 467.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 38273318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).