N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide

C20H15F3N4O3S — CID 78868670

IUPACN-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(NCC(O)c1ccco1)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H15F3N4O3S/c21-20(22,23)12-4-1-5-13(10-12)27-18(16-7-3-9-31-16)25-17(26-27)19(29)24-11-14(28)15-6-2-8-30-15/h1-10,14,28H,11H2,(H,24,29)
InChIKeyYUKKFQLYVIRQNY-UHFFFAOYSA-N
MW448.43 g/mol
LogP4.07
Rot. Bonds6

About N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide

N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 78868670) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID78868670
Molecular FormulaC20H15F3N4O3S
Molecular Weight448.43 g/mol
Exact Mass448.08
IUPAC NameN-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(NCC(O)c1ccco1)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H15F3N4O3S/c21-20(22,23)12-4-1-5-13(10-12)27-18(16-7-3-9-31-16)25-17(26-27)19(29)24-11-14(28)15-6-2-8-30-15/h1-10,14,28H,11H2,(H,24,29)
InChIKeyYUKKFQLYVIRQNY-UHFFFAOYSA-N
XLogP4.07
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide (CID 78868670) is N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide is O=C(NCC(O)c1ccco1)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is YUKKFQLYVIRQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c21-20(22,23)12-4-1-5-13(10-12)27-18(16-7-3-9-31-16)25-17(26-27)19(29)24-11-14(28)15-6-2-8-30-15/h1-10,14,28H,11H2,(H,24,29).
What are the key properties of N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide?
N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 448.43 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-yl)-2-hydroxyethyl]-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78868670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).