2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide

C24H19ClF4N4O2S — CID 58012014

IUPAC2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)s2)n(Cc2ccccc2F)c1=O)NCCc1ccccc1C(F)(F)F
InChIInChI=1S/C24H19ClF4N4O2S/c25-20-10-9-19(36-20)22-31-33(23(35)32(22)13-16-6-2-4-8-18(16)26)14-21(34)30-12-11-15-5-1-3-7-17(15)24(27,28)29/h1-10H,11-14H2,(H,30,34)
InChIKeyANSDJXAPAQQGAV-UHFFFAOYSA-N
MW538.95 g/mol
LogP4.99
Rot. Bonds8

About 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide

2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 58012014) has the molecular formula C24H19ClF4N4O2S and a molecular weight of 538.95 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID58012014
Molecular FormulaC24H19ClF4N4O2S
Molecular Weight538.95 g/mol
Exact Mass538.09
IUPAC Name2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)s2)n(Cc2ccccc2F)c1=O)NCCc1ccccc1C(F)(F)F
InChIInChI=1S/C24H19ClF4N4O2S/c25-20-10-9-19(36-20)22-31-33(23(35)32(22)13-16-6-2-4-8-18(16)26)14-21(34)30-12-11-15-5-1-3-7-17(15)24(27,28)29/h1-10H,11-14H2,(H,30,34)
InChIKeyANSDJXAPAQQGAV-UHFFFAOYSA-N
XLogP4.99
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.95
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide (CID 58012014) is 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)s2)n(Cc2ccccc2F)c1=O)NCCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is ANSDJXAPAQQGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N4O2S/c25-20-10-9-19(36-20)22-31-33(23(35)32(22)13-16-6-2-4-8-18(16)26)14-21(34)30-12-11-15-5-1-3-7-17(15)24(27,28)29/h1-10H,11-14H2,(H,30,34).
What are the key properties of 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide?
2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 538.95 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 58012014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).