1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol

C27H24N4O2S — CID 85456371

About 1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol

1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol (PubChem CID 85456371) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol
• PubChem CID: 85456371
• Molecular Formula: C27H24N4O2S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.16
• IUPAC Name: 1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol
• SMILES: OC(COc1cccc2ccccc12)CSc1nnc(-c2cccnc2)n1Cc1ccccc1
• InChI: InChI=1S/C27H24N4O2S/c32-23(18-33-25-14-6-11-21-10-4-5-13-24(21)25)19-34-27-30-29-26(22-12-7-15-28-16-22)31(27)17-20-8-2-1-3-9-20/h1-16,23,32H,17-19H2
• InChIKey: RZIHVPULLOTUQP-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol?

The IUPAC name of 1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol (CID 85456371) is 1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol.

What is the SMILES notation for 1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol?

The canonical SMILES for 1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol is OC(COc1cccc2ccccc12)CSc1nnc(-c2cccnc2)n1Cc1ccccc1.

What is the InChIKey of 1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol?

The InChIKey is RZIHVPULLOTUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c32-23(18-33-25-14-6-11-21-10-4-5-13-24(21)25)19-34-27-30-29-26(22-12-7-15-28-16-22)31(27)17-20-8-2-1-3-9-20/h1-16,23,32H,17-19H2.

What are the key properties of 1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol?

1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol has a molecular weight of 468.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-1-yloxypropan-2-ol is sourced from PubChem (CID 85456371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).