4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane

C27H33N5O2S — CID 143733718

About 4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane

4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane (PubChem CID 143733718) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane.

Molecular Properties

• Compound Name: 4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane
• PubChem CID: 143733718
• Molecular Formula: C27H33N5O2S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.24
• IUPAC Name: 4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane
• SMILES: CC.CC(C)c1cc(-c2nnc(SCc3cccnc3)n2-c2ccc(N(C)C)cc2)c(O)cc1O
• InChI: InChI=1S/C25H27N5O2S.C2H6/c1-16(2)20-12-21(23(32)13-22(20)31)24-27-28-25(33-15-17-6-5-11-26-14-17)30(24)19-9-7-18(8-10-19)29(3)4;1-2/h5-14,16,31-32H,15H2,1-4H3;1-2H3
• InChIKey: PHKGEEVHPJQAQG-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 87.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane?

The IUPAC name of 4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane (CID 143733718) is 4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane.

What is the SMILES notation for 4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane?

The canonical SMILES for 4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane is CC.CC(C)c1cc(-c2nnc(SCc3cccnc3)n2-c2ccc(N(C)C)cc2)c(O)cc1O.

What is the InChIKey of 4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane?

The InChIKey is PHKGEEVHPJQAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S.C2H6/c1-16(2)20-12-21(23(32)13-22(20)31)24-27-28-25(33-15-17-6-5-11-26-14-17)30(24)19-9-7-18(8-10-19)29(3)4;1-2/h5-14,16,31-32H,15H2,1-4H3;1-2H3.

What are the key properties of 4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane?

4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane has a molecular weight of 491.66 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(dimethylamino)phenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;ethane is sourced from PubChem (CID 143733718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).