N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide

C11H10F3N5O4S2 — CID 26452224

IUPACN-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Sc2nnc(C(F)(F)F)n2C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10F3N5O4S2/c1-15-25(22,23)6-3-4-8(7(5-6)19(20)21)24-10-17-16-9(18(10)2)11(12,13)14/h3-5,15H,1-2H3
InChIKeyYXQKIRAAKSAYFT-UHFFFAOYSA-N
MW397.36 g/mol
LogP1.80
Rot. Bonds5

About N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide

N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide (PubChem CID 26452224) has the molecular formula C11H10F3N5O4S2 and a molecular weight of 397.36 g/mol. Its IUPAC name is N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
PubChem CID26452224
Molecular FormulaC11H10F3N5O4S2
Molecular Weight397.36 g/mol
Exact Mass397.01
IUPAC NameN-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Sc2nnc(C(F)(F)F)n2C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10F3N5O4S2/c1-15-25(22,23)6-3-4-8(7(5-6)19(20)21)24-10-17-16-9(18(10)2)11(12,13)14/h3-5,15H,1-2H3
InChIKeyYXQKIRAAKSAYFT-UHFFFAOYSA-N
XLogP1.80
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide (CID 26452224) is N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(Sc2nnc(C(F)(F)F)n2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide?
The InChIKey is YXQKIRAAKSAYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O4S2/c1-15-25(22,23)6-3-4-8(7(5-6)19(20)21)24-10-17-16-9(18(10)2)11(12,13)14/h3-5,15H,1-2H3.
What are the key properties of N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide?
N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide has a molecular weight of 397.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26452224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).