N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide

C24H19ClF6N8O4S — CID 154621902

IUPACN-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)C1CS(=O)(=O)C1
InChIInChI=1S/C24H19ClF6N8O4S/c25-15-5-3-13(4-6-15)19-36-38(9-18-33-12-39(35-18)20-16(23(26,27)28)2-1-7-32-20)22(41)37(19)8-17(24(29,30)31)34-21(40)14-10-44(42,43)11-14/h1-7,12,14,17H,8-11H2,(H,34,40)
InChIKeyYLKRSDQVBIBIIN-UHFFFAOYSA-N
MW664.98 g/mol
LogP2.50
Rot. Bonds8

About N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide

N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide (PubChem CID 154621902) has the molecular formula C24H19ClF6N8O4S and a molecular weight of 664.98 g/mol. Its IUPAC name is N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide
PubChem CID154621902
Molecular FormulaC24H19ClF6N8O4S
Molecular Weight664.98 g/mol
Exact Mass664.08
IUPAC NameN-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)C1CS(=O)(=O)C1
InChIInChI=1S/C24H19ClF6N8O4S/c25-15-5-3-13(4-6-15)19-36-38(9-18-33-12-39(35-18)20-16(23(26,27)28)2-1-7-32-20)22(41)37(19)8-17(24(29,30)31)34-21(40)14-10-44(42,43)11-14/h1-7,12,14,17H,8-11H2,(H,34,40)
InChIKeyYLKRSDQVBIBIIN-UHFFFAOYSA-N
XLogP2.50
TPSA146.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.98
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide?
The IUPAC name of N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide (CID 154621902) is N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide.
What is the SMILES notation for N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide?
The canonical SMILES for N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide is O=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3C(F)(F)F)n2)c1=O)C(F)(F)F)C1CS(=O)(=O)C1.
What is the InChIKey of N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide?
The InChIKey is YLKRSDQVBIBIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF6N8O4S/c25-15-5-3-13(4-6-15)19-36-38(9-18-33-12-39(35-18)20-16(23(26,27)28)2-1-7-32-20)22(41)37(19)8-17(24(29,30)31)34-21(40)14-10-44(42,43)11-14/h1-7,12,14,17H,8-11H2,(H,34,40).
What are the key properties of N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide?
N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide has a molecular weight of 664.98 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide is sourced from PubChem (CID 154621902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).