2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C20H18F2N6OS — CID 118730081

IUPAC2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1ccc(-c2nc(SCC(O)(Cn3cncn3)c3ccc(F)cc3F)n[nH]2)cc1
InChIInChI=1S/C20H18F2N6OS/c1-13-2-4-14(5-3-13)18-25-19(27-26-18)30-10-20(29,9-28-12-23-11-24-28)16-7-6-15(21)8-17(16)22/h2-8,11-12,29H,9-10H2,1H3,(H,25,26,27)
InChIKeyRUHKOZDSZUGPIZ-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.33
Rot. Bonds7

About 2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 118730081) has the molecular formula C20H18F2N6OS and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID118730081
Molecular FormulaC20H18F2N6OS
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1ccc(-c2nc(SCC(O)(Cn3cncn3)c3ccc(F)cc3F)n[nH]2)cc1
InChIInChI=1S/C20H18F2N6OS/c1-13-2-4-14(5-3-13)18-25-19(27-26-18)30-10-20(29,9-28-12-23-11-24-28)16-7-6-15(21)8-17(16)22/h2-8,11-12,29H,9-10H2,1H3,(H,25,26,27)
InChIKeyRUHKOZDSZUGPIZ-UHFFFAOYSA-N
XLogP3.33
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 118730081) is 2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is Cc1ccc(-c2nc(SCC(O)(Cn3cncn3)c3ccc(F)cc3F)n[nH]2)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is RUHKOZDSZUGPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6OS/c1-13-2-4-14(5-3-13)18-25-19(27-26-18)30-10-20(29,9-28-12-23-11-24-28)16-7-6-15(21)8-17(16)22/h2-8,11-12,29H,9-10H2,1H3,(H,25,26,27).
What are the key properties of 2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 428.47 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 118730081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).