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

C12H12ClF3N4O2S — CID 60539929

IUPAC2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H12ClF3N4O2S/c1-2-20-7-17-19-11(20)6-18-23(21,22)10-5-8(12(14,15)16)3-4-9(10)13/h3-5,7,18H,2,6H2,1H3
InChIKeyUFFWTFAFRCHLIO-UHFFFAOYSA-N
MW368.77 g/mol
LogP2.45
Rot. Bonds5

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

2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 60539929) has the molecular formula C12H12ClF3N4O2S and a molecular weight of 368.77 g/mol. Its IUPAC name is 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID60539929
Molecular FormulaC12H12ClF3N4O2S
Molecular Weight368.77 g/mol
Exact Mass368.03
IUPAC Name2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H12ClF3N4O2S/c1-2-20-7-17-19-11(20)6-18-23(21,22)10-5-8(12(14,15)16)3-4-9(10)13/h3-5,7,18H,2,6H2,1H3
InChIKeyUFFWTFAFRCHLIO-UHFFFAOYSA-N
XLogP2.45
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide (CID 60539929) is 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UFFWTFAFRCHLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4O2S/c1-2-20-7-17-19-11(20)6-18-23(21,22)10-5-8(12(14,15)16)3-4-9(10)13/h3-5,7,18H,2,6H2,1H3.
What are the key properties of 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 368.77 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 60539929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).