6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

C24H22N4OS — CID 137226680

IUPAC6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(/C=C/C4CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1
InChIInChI=1S/C24H22N4OS/c1-2-18-11-12-21(30-18)19-13-20(27-24(29)22(19)23-25-14-26-28-23)17-9-7-16(8-10-17)6-5-15-3-4-15/h5-15H,2-4H2,1H3,(H,27,29)(H,25,26,28)/b6-5+
InChIKeyZIARGBUHFSBRFJ-AATRIKPKSA-N
MW414.53 g/mol
LogP5.54
Rot. Bonds6

About 6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (PubChem CID 137226680) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
PubChem CID137226680
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(/C=C/C4CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1
InChIInChI=1S/C24H22N4OS/c1-2-18-11-12-21(30-18)19-13-20(27-24(29)22(19)23-25-14-26-28-23)17-9-7-16(8-10-17)6-5-15-3-4-15/h5-15H,2-4H2,1H3,(H,27,29)(H,25,26,28)/b6-5+
InChIKeyZIARGBUHFSBRFJ-AATRIKPKSA-N
XLogP5.54
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (CID 137226680) is 6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is CCc1ccc(-c2cc(-c3ccc(/C=C/C4CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1.
What is the InChIKey of 6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The InChIKey is ZIARGBUHFSBRFJ-AATRIKPKSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-2-18-11-12-21(30-18)19-13-20(27-24(29)22(19)23-25-14-26-28-23)17-9-7-16(8-10-17)6-5-15-3-4-15/h5-15H,2-4H2,1H3,(H,27,29)(H,25,26,28)/b6-5+.
What are the key properties of 6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one has a molecular weight of 414.53 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-cyclopropylethenyl]phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137226680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).