1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C23H30N4O2S — CID 112796180

About 1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 112796180) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
• PubChem CID: 112796180
• Molecular Formula: C23H30N4O2S
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.21
• IUPAC Name: 1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
• SMILES: CC(C)COCC(O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C(C)C
• InChI: InChI=1S/C23H30N4O2S/c1-16(2)13-29-14-19(28)15-30-23-26-25-22(18-8-7-11-24-12-18)27(23)21-10-6-5-9-20(21)17(3)4/h5-12,16-17,19,28H,13-15H2,1-4H3
• InChIKey: YSKHWYSOTJCKSN-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?

The IUPAC name of 1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 112796180) is 1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

What is the SMILES notation for 1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?

The canonical SMILES for 1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is CC(C)COCC(O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C(C)C.

What is the InChIKey of 1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?

The InChIKey is YSKHWYSOTJCKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-16(2)13-29-14-19(28)15-30-23-26-25-22(18-8-7-11-24-12-18)27(23)21-10-6-5-9-20(21)17(3)4/h5-12,16-17,19,28H,13-15H2,1-4H3.

What are the key properties of 1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?

1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 426.59 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropoxy)-3-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 112796180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).