4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C20H21FN4O2S — CID 91809910

IUPAC4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)s1
InChIInChI=1S/C20H21FN4O2S/c1-13-2-7-17(28-13)19(26)24-10-8-15(9-11-24)18-22-23-20(27)25(18)12-14-3-5-16(21)6-4-14/h2-7,15H,8-12H2,1H3,(H,23,27)
InChIKeyILMVQSPVIRHWLL-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.15
Rot. Bonds4

About 4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91809910) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91809910
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)s1
InChIInChI=1S/C20H21FN4O2S/c1-13-2-7-17(28-13)19(26)24-10-8-15(9-11-24)18-22-23-20(27)25(18)12-14-3-5-16(21)6-4-14/h2-7,15H,8-12H2,1H3,(H,23,27)
InChIKeyILMVQSPVIRHWLL-UHFFFAOYSA-N
XLogP3.15
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91809910) is 4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is Cc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)s1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is ILMVQSPVIRHWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-13-2-7-17(28-13)19(26)24-10-8-15(9-11-24)18-22-23-20(27)25(18)12-14-3-5-16(21)6-4-14/h2-7,15H,8-12H2,1H3,(H,23,27).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 400.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-[1-(5-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91809910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).