(E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine

C11H8ClF3N4O2S — CID 139222770

IUPAC(E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
SMILESCS(=O)(=O)c1nnc(C(F)(F)F)n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3N4O2S/c1-22(20,21)10-18-17-9(11(13,14)15)19(10)16-6-7-2-4-8(12)5-3-7/h2-6H,1H3/b16-6+
InChIKeyKRXCFWSSZOXOKC-OMCISZLKSA-N
MW352.73 g/mol
LogP2.24
Rot. Bonds3

About (E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine

(E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine (PubChem CID 139222770) has the molecular formula C11H8ClF3N4O2S and a molecular weight of 352.73 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
PubChem CID139222770
Molecular FormulaC11H8ClF3N4O2S
Molecular Weight352.73 g/mol
Exact Mass352.00
IUPAC Name(E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine
SMILESCS(=O)(=O)c1nnc(C(F)(F)F)n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClF3N4O2S/c1-22(20,21)10-18-17-9(11(13,14)15)19(10)16-6-7-2-4-8(12)5-3-7/h2-6H,1H3/b16-6+
InChIKeyKRXCFWSSZOXOKC-OMCISZLKSA-N
XLogP2.24
TPSA77.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine (CID 139222770) is (E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine is CS(=O)(=O)c1nnc(C(F)(F)F)n1/N=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
The InChIKey is KRXCFWSSZOXOKC-OMCISZLKSA-N. The full InChI is InChI=1S/C11H8ClF3N4O2S/c1-22(20,21)10-18-17-9(11(13,14)15)19(10)16-6-7-2-4-8(12)5-3-7/h2-6H,1H3/b16-6+.
What are the key properties of (E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine?
(E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine has a molecular weight of 352.73 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-N-[3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 139222770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).