(3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C17H19F2N5OS2 — CID 67700909

About (3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 67700909) has the molecular formula C17H19F2N5OS2 and a molecular weight of 411.50 g/mol. Its IUPAC name is (3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 67700909
• Molecular Formula: C17H19F2N5OS2
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.10
• IUPAC Name: (3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: CC(C)c1nsc(S[C@H](C)C(O)(Cn2cncn2)c2ccc(F)cc2F)n1
• InChI: InChI=1S/C17H19F2N5OS2/c1-10(2)15-22-16(27-23-15)26-11(3)17(25,7-24-9-20-8-21-24)13-5-4-12(18)6-14(13)19/h4-6,8-11,25H,7H2,1-3H3/t11-,17?/m1/s1
• InChIKey: RZZGHZTUXGVCFC-VCQTYVLVSA-N
• XLogP: 3.60
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of (3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 67700909) is (3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for (3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for (3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)c1nsc(S[C@H](C)C(O)(Cn2cncn2)c2ccc(F)cc2F)n1.

What is the InChIKey of (3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is RZZGHZTUXGVCFC-VCQTYVLVSA-N. The full InChI is InChI=1S/C17H19F2N5OS2/c1-10(2)15-22-16(27-23-15)26-11(3)17(25,7-24-9-20-8-21-24)13-5-4-12(18)6-14(13)19/h4-6,8-11,25H,7H2,1-3H3/t11-,17?/m1/s1.

What are the key properties of (3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

(3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 411.50 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-(2,4-difluorophenyl)-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 67700909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).