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

C12H13F3N4O2S — CID 139473708

IUPACN-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H13F3N4O2S/c1-3-19(2)22(20,21)9-6-4-8(5-7-9)10-16-11(18-17-10)12(13,14)15/h4-7H,3H2,1-2H3,(H,16,17,18)
InChIKeyYBOOKELAYHNPIE-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.13
Rot. Bonds4

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

N-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 139473708) has the molecular formula C12H13F3N4O2S and a molecular weight of 334.32 g/mol. Its IUPAC name is N-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID139473708
Molecular FormulaC12H13F3N4O2S
Molecular Weight334.32 g/mol
Exact Mass334.07
IUPAC NameN-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H13F3N4O2S/c1-3-19(2)22(20,21)9-6-4-8(5-7-9)10-16-11(18-17-10)12(13,14)15/h4-7H,3H2,1-2H3,(H,16,17,18)
InChIKeyYBOOKELAYHNPIE-UHFFFAOYSA-N
XLogP2.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide (CID 139473708) is N-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide is CCN(C)S(=O)(=O)c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1.
What is the InChIKey of N-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is YBOOKELAYHNPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2S/c1-3-19(2)22(20,21)9-6-4-8(5-7-9)10-16-11(18-17-10)12(13,14)15/h4-7H,3H2,1-2H3,(H,16,17,18).
What are the key properties of N-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide?
N-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 334.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 139473708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).