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

C19H15Cl3N6OS — CID 118730092

IUPAC1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl3N6OS/c20-13-3-1-12(2-4-13)17-25-18(27-26-17)30-9-19(29,8-28-11-23-10-24-28)15-6-5-14(21)7-16(15)22/h1-7,10-11,29H,8-9H2,(H,25,26,27)
InChIKeyZDPOVXODWZAIAM-UHFFFAOYSA-N
MW481.80 g/mol
LogP4.70
Rot. Bonds7

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

1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 118730092) has the molecular formula C19H15Cl3N6OS and a molecular weight of 481.80 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID118730092
Molecular FormulaC19H15Cl3N6OS
Molecular Weight481.80 g/mol
Exact Mass480.01
IUPAC Name1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl3N6OS/c20-13-3-1-12(2-4-13)17-25-18(27-26-17)30-9-19(29,8-28-11-23-10-24-28)15-6-5-14(21)7-16(15)22/h1-7,10-11,29H,8-9H2,(H,25,26,27)
InChIKeyZDPOVXODWZAIAM-UHFFFAOYSA-N
XLogP4.70
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.80
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-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 1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 118730092) is 1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CSc1n[nH]c(-c2ccc(Cl)cc2)n1)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is ZDPOVXODWZAIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N6OS/c20-13-3-1-12(2-4-13)17-25-18(27-26-17)30-9-19(29,8-28-11-23-10-24-28)15-6-5-14(21)7-16(15)22/h1-7,10-11,29H,8-9H2,(H,25,26,27).
What are the key properties of 1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 481.80 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 118730092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).