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

C19H14Cl4N6OS — CID 118730094

IUPAC2-(2,4-dichlorophenyl)-1-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl4N6OS/c20-11-1-3-13(15(22)5-11)17-26-18(28-27-17)31-8-19(30,7-29-10-24-9-25-29)14-4-2-12(21)6-16(14)23/h1-6,9-10,30H,7-8H2,(H,26,27,28)
InChIKeyAWQPDKWLTIHYCH-UHFFFAOYSA-N
MW516.24 g/mol
LogP5.36
Rot. Bonds7

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

2-(2,4-dichlorophenyl)-1-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 118730094) has the molecular formula C19H14Cl4N6OS and a molecular weight of 516.24 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-[[5-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID118730094
Molecular FormulaC19H14Cl4N6OS
Molecular Weight516.24 g/mol
Exact Mass513.97
IUPAC Name2-(2,4-dichlorophenyl)-1-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H14Cl4N6OS/c20-11-1-3-13(15(22)5-11)17-26-18(28-27-17)31-8-19(30,7-29-10-24-9-25-29)14-4-2-12(21)6-16(14)23/h1-6,9-10,30H,7-8H2,(H,26,27,28)
InChIKeyAWQPDKWLTIHYCH-UHFFFAOYSA-N
XLogP5.36
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.24
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-[[5-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 118730094) is 2-(2,4-dichlorophenyl)-1-[[5-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is AWQPDKWLTIHYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl4N6OS/c20-11-1-3-13(15(22)5-11)17-26-18(28-27-17)31-8-19(30,7-29-10-24-9-25-29)14-4-2-12(21)6-16(14)23/h1-6,9-10,30H,7-8H2,(H,26,27,28).
What are the key properties of 2-(2,4-dichlorophenyl)-1-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-dichlorophenyl)-1-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 516.24 g/mol, XLogP of 5.36, 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-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 118730094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).