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

C13H14ClF3N4O2S — CID 24949737

IUPAC4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H14ClF3N4O2S/c1-3-21-11(18-19-12(21)13(15,16)17)8(2)20-24(22,23)10-6-4-9(14)5-7-10/h4-8,20H,3H2,1-2H3
InChIKeySIBHPVURACLQLC-UHFFFAOYSA-N
MW382.80 g/mol
LogP3.01
Rot. Bonds5

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

4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 24949737) has the molecular formula C13H14ClF3N4O2S and a molecular weight of 382.80 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID24949737
Molecular FormulaC13H14ClF3N4O2S
Molecular Weight382.80 g/mol
Exact Mass382.05
IUPAC Name4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H14ClF3N4O2S/c1-3-21-11(18-19-12(21)13(15,16)17)8(2)20-24(22,23)10-6-4-9(14)5-7-10/h4-8,20H,3H2,1-2H3
InChIKeySIBHPVURACLQLC-UHFFFAOYSA-N
XLogP3.01
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 24949737) is 4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CCn1c(C(C)NS(=O)(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is SIBHPVURACLQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4O2S/c1-3-21-11(18-19-12(21)13(15,16)17)8(2)20-24(22,23)10-6-4-9(14)5-7-10/h4-8,20H,3H2,1-2H3.
What are the key properties of 4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 382.80 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 24949737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).