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

C19H15Cl2FN6OS — CID 118730091

IUPAC2-(2,4-dichlorophenyl)-1-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CSc1n[nH]c(-c2ccc(F)cc2)n1)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2FN6OS/c20-13-3-6-15(16(21)7-13)19(29,8-28-11-23-10-24-28)9-30-18-25-17(26-27-18)12-1-4-14(22)5-2-12/h1-7,10-11,29H,8-9H2,(H,25,26,27)
InChIKeyRMUMDZNABSVWER-UHFFFAOYSA-N
MW465.34 g/mol
LogP4.19
Rot. Bonds7

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

2-(2,4-dichlorophenyl)-1-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 118730091) has the molecular formula C19H15Cl2FN6OS and a molecular weight of 465.34 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID118730091
Molecular FormulaC19H15Cl2FN6OS
Molecular Weight465.34 g/mol
Exact Mass464.04
IUPAC Name2-(2,4-dichlorophenyl)-1-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CSc1n[nH]c(-c2ccc(F)cc2)n1)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2FN6OS/c20-13-3-6-15(16(21)7-13)19(29,8-28-11-23-10-24-28)9-30-18-25-17(26-27-18)12-1-4-14(22)5-2-12/h1-7,10-11,29H,8-9H2,(H,25,26,27)
InChIKeyRMUMDZNABSVWER-UHFFFAOYSA-N
XLogP4.19
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(2,4-dichlorophenyl)-1-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-[[5-(4-fluorophenyl)-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-dichlorophenyl)-1-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 118730091) is 2-(2,4-dichlorophenyl)-1-[[5-(4-fluorophenyl)-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-dichlorophenyl)-1-[[5-(4-fluorophenyl)-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-dichlorophenyl)-1-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CSc1n[nH]c(-c2ccc(F)cc2)n1)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is RMUMDZNABSVWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN6OS/c20-13-3-6-15(16(21)7-13)19(29,8-28-11-23-10-24-28)9-30-18-25-17(26-27-18)12-1-4-14(22)5-2-12/h1-7,10-11,29H,8-9H2,(H,25,26,27).
What are the key properties of 2-(2,4-dichlorophenyl)-1-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-dichlorophenyl)-1-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 465.34 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 118730091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).