4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide

C16H13F3N4O3S — CID 22226680

IUPAC4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCOc1cccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C16H13F3N4O3S/c1-26-12-4-2-3-10(9-12)14-21-15(16(17,18)19)22-23(14)11-5-7-13(8-6-11)27(20,24)25/h2-9H,1H3,(H2,20,24,25)
InChIKeyJWAKIDCJNUIWRD-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.61
Rot. Bonds4

About 4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide

4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 22226680) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID22226680
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCOc1cccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C16H13F3N4O3S/c1-26-12-4-2-3-10(9-12)14-21-15(16(17,18)19)22-23(14)11-5-7-13(8-6-11)27(20,24)25/h2-9H,1H3,(H2,20,24,25)
InChIKeyJWAKIDCJNUIWRD-UHFFFAOYSA-N
XLogP2.61
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide (CID 22226680) is 4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide is COc1cccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is JWAKIDCJNUIWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c1-26-12-4-2-3-10(9-12)14-21-15(16(17,18)19)22-23(14)11-5-7-13(8-6-11)27(20,24)25/h2-9H,1H3,(H2,20,24,25).
What are the key properties of 4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 398.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 22226680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).