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

C27H30N4OS — CID 137226694

IUPAC6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1
InChIInChI=1S/C27H30N4OS/c1-4-20-9-10-23(33-20)21-15-22(30-26(32)24(21)25-28-16-29-31-25)19-7-5-17(6-8-19)18-11-13-27(2,3)14-12-18/h5-10,15-16,18H,4,11-14H2,1-3H3,(H,30,32)(H,28,29,31)
InChIKeyLJIGYOHLCUKMQW-UHFFFAOYSA-N
MW458.63 g/mol
LogP6.80
Rot. Bonds5

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

6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (PubChem CID 137226694) has the molecular formula C27H30N4OS and a molecular weight of 458.63 g/mol. Its IUPAC name is 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
PubChem CID137226694
Molecular FormulaC27H30N4OS
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC Name6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1
InChIInChI=1S/C27H30N4OS/c1-4-20-9-10-23(33-20)21-15-22(30-26(32)24(21)25-28-16-29-31-25)19-7-5-17(6-8-19)18-11-13-27(2,3)14-12-18/h5-10,15-16,18H,4,11-14H2,1-3H3,(H,30,32)(H,28,29,31)
InChIKeyLJIGYOHLCUKMQW-UHFFFAOYSA-N
XLogP6.80
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (CID 137226694) is 6-[4-(4,4-dimethylcyclohexyl)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-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is CCc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1.
What is the InChIKey of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The InChIKey is LJIGYOHLCUKMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-4-20-9-10-23(33-20)21-15-22(30-26(32)24(21)25-28-16-29-31-25)19-7-5-17(6-8-19)18-11-13-27(2,3)14-12-18/h5-10,15-16,18H,4,11-14H2,1-3H3,(H,30,32)(H,28,29,31).
What are the key properties of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one has a molecular weight of 458.63 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137226694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).