N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide

C11H11F3N4O3S — CID 126806325

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2C)n1
InChIInChI=1S/C11H11F3N4O3S/c1-6-5-7(11(12,13)14)3-4-8(6)22(19,20)18-9-15-10(21-2)17-16-9/h3-5H,1-2H3,(H2,15,16,17,18)
InChIKeyIYPDNEMOPBUKTJ-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.94
Rot. Bonds4

About N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 126806325) has the molecular formula C11H11F3N4O3S and a molecular weight of 336.30 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID126806325
Molecular FormulaC11H11F3N4O3S
Molecular Weight336.30 g/mol
Exact Mass336.05
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2C)n1
InChIInChI=1S/C11H11F3N4O3S/c1-6-5-7(11(12,13)14)3-4-8(6)22(19,20)18-9-15-10(21-2)17-16-9/h3-5H,1-2H3,(H2,15,16,17,18)
InChIKeyIYPDNEMOPBUKTJ-UHFFFAOYSA-N
XLogP1.94
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide (CID 126806325) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide is COc1n[nH]c(NS(=O)(=O)c2ccc(C(F)(F)F)cc2C)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IYPDNEMOPBUKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O3S/c1-6-5-7(11(12,13)14)3-4-8(6)22(19,20)18-9-15-10(21-2)17-16-9/h3-5H,1-2H3,(H2,15,16,17,18).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 336.30 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 126806325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).