6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

C98H100F4N18O7S4 — CID 159666199

IUPAC6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCCCCCCOc1ccc(-c2cc(-c3ccc(CC)s3)c(-c3ncn[nH]3)c(=O)[nH]2)c(C(F)(F)F)c1.CCCCOc1ccc(-c2cc(-c3ccc(CC)s3)c(N3N=NCC3=O)c(=O)[nH]2)c(F)c1.CCc1cnc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1.CCc1cnc(-c2cc(-c3ccc(CCC4CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1
InChIInChI=1S/C26H27F3N4O2S.C26H27N5OS.C23H23FN4O3S.C23H23N5OS/c1-3-5-6-7-12-35-16-8-10-18(20(13-16)26(27,28)29)21-14-19(22-11-9-17(4-2)36-22)23(25(34)32-21)24-30-15-31-33-24;1-4-19-14-27-25(33-19)20-13-21(30-24(32)22(20)23-28-15-29-31-23)18-7-5-16(6-8-18)17-9-11-26(2,3)12-10-17;1-3-5-10-31-14-6-8-16(18(24)11-14)19-12-17(20-9-7-15(4-2)32-20)22(23(30)26-19)28-21(29)13-25-27-28;1-2-17-12-24-23(30-17)18-11-19(27-22(29)20(18)21-25-13-26-28-21)16-9-7-15(8-10-16)6-5-14-3-4-14/h8-11,13-15H,3-7,12H2,1-2H3,(H,32,34)(H,30,31,33);5-9,13-15H,4,10-12H2,1-3H3,(H,30,32)(H,28,29,31);6-9,11-12H,3-5,10,13H2,1-2H3,(H,26,30);7-14H,2-6H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyMTKVLIPGVYPGLI-UHFFFAOYSA-N
MW1846.26 g/mol
LogP23.42
Rot. Bonds30

About 6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (PubChem CID 159666199) has the molecular formula C98H100F4N18O7S4 and a molecular weight of 1846.26 g/mol. Its IUPAC name is 6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
PubChem CID159666199
Molecular FormulaC98H100F4N18O7S4
Molecular Weight1846.26 g/mol
Exact Mass1844.68
IUPAC Name6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCCCCCCOc1ccc(-c2cc(-c3ccc(CC)s3)c(-c3ncn[nH]3)c(=O)[nH]2)c(C(F)(F)F)c1.CCCCOc1ccc(-c2cc(-c3ccc(CC)s3)c(N3N=NCC3=O)c(=O)[nH]2)c(F)c1.CCc1cnc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1.CCc1cnc(-c2cc(-c3ccc(CCC4CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1
InChIInChI=1S/C26H27F3N4O2S.C26H27N5OS.C23H23FN4O3S.C23H23N5OS/c1-3-5-6-7-12-35-16-8-10-18(20(13-16)26(27,28)29)21-14-19(22-11-9-17(4-2)36-22)23(25(34)32-21)24-30-15-31-33-24;1-4-19-14-27-25(33-19)20-13-21(30-24(32)22(20)23-28-15-29-31-23)18-7-5-16(6-8-18)17-9-11-26(2,3)12-10-17;1-3-5-10-31-14-6-8-16(18(24)11-14)19-12-17(20-9-7-15(4-2)32-20)22(23(30)26-19)28-21(29)13-25-27-28;1-2-17-12-24-23(30-17)18-11-19(27-22(29)20(18)21-25-13-26-28-21)16-9-7-15(8-10-16)6-5-14-3-4-14/h8-11,13-15H,3-7,12H2,1-2H3,(H,32,34)(H,30,31,33);5-9,13-15H,4,10-12H2,1-3H3,(H,30,32)(H,28,29,31);6-9,11-12H,3-5,10,13H2,1-2H3,(H,26,30);7-14H,2-6H2,1H3,(H,27,29)(H,25,26,28)
InChIKeyMTKVLIPGVYPGLI-UHFFFAOYSA-N
XLogP23.42
TPSA345.42 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001846.26
LogP ≤ 523.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (CID 159666199) is 6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is CCCCCCOc1ccc(-c2cc(-c3ccc(CC)s3)c(-c3ncn[nH]3)c(=O)[nH]2)c(C(F)(F)F)c1.CCCCOc1ccc(-c2cc(-c3ccc(CC)s3)c(N3N=NCC3=O)c(=O)[nH]2)c(F)c1.CCc1cnc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1.CCc1cnc(-c2cc(-c3ccc(CCC4CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1.
What is the InChIKey of 6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The InChIKey is MTKVLIPGVYPGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O2S.C26H27N5OS.C23H23FN4O3S.C23H23N5OS/c1-3-5-6-7-12-35-16-8-10-18(20(13-16)26(27,28)29)21-14-19(22-11-9-17(4-2)36-22)23(25(34)32-21)24-30-15-31-33-24;1-4-19-14-27-25(33-19)20-13-21(30-24(32)22(20)23-28-15-29-31-23)18-7-5-16(6-8-18)17-9-11-26(2,3)12-10-17;1-3-5-10-31-14-6-8-16(18(24)11-14)19-12-17(20-9-7-15(4-2)32-20)22(23(30)26-19)28-21(29)13-25-27-28;1-2-17-12-24-23(30-17)18-11-19(27-22(29)20(18)21-25-13-26-28-21)16-9-7-15(8-10-16)6-5-14-3-4-14/h8-11,13-15H,3-7,12H2,1-2H3,(H,32,34)(H,30,31,33);5-9,13-15H,4,10-12H2,1-3H3,(H,30,32)(H,28,29,31);6-9,11-12H,3-5,10,13H2,1-2H3,(H,26,30);7-14H,2-6H2,1H3,(H,27,29)(H,25,26,28).
What are the key properties of 6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one has a molecular weight of 1846.26 g/mol, XLogP of 23.42, 30 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butoxy-2-fluorophenyl)-4-(5-ethylthiophen-2-yl)-3-(5-oxo-4H-triazol-1-yl)-1H-pyridin-2-one;6-[4-(2-cyclopropylethyl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethyl-1,3-thiazol-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one;4-(5-ethylthiophen-2-yl)-6-[4-hexoxy-2-(trifluoromethyl)phenyl]-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 159666199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).