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

C19H15Cl4N7OS — CID 118730097

IUPAC1-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESNn1c(SCC(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl4N7OS/c20-11-1-3-13(15(22)5-11)17-27-28-18(30(17)24)32-8-19(31,7-29-10-25-9-26-29)14-4-2-12(21)6-16(14)23/h1-6,9-10,31H,7-8,24H2
InChIKeyIQFVZJLUXGAWDG-UHFFFAOYSA-N
MW531.26 g/mol
LogP4.54
Rot. Bonds7

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

1-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 118730097) has the molecular formula C19H15Cl4N7OS and a molecular weight of 531.26 g/mol. Its IUPAC name is 1-[[4-amino-5-(2,4-dichlorophenyl)-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-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID118730097
Molecular FormulaC19H15Cl4N7OS
Molecular Weight531.26 g/mol
Exact Mass528.98
IUPAC Name1-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESNn1c(SCC(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl4N7OS/c20-11-1-3-13(15(22)5-11)17-27-28-18(30(17)24)32-8-19(31,7-29-10-25-9-26-29)14-4-2-12(21)6-16(14)23/h1-6,9-10,31H,7-8,24H2
InChIKeyIQFVZJLUXGAWDG-UHFFFAOYSA-N
XLogP4.54
TPSA107.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.26
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-5-(2,4-dichlorophenyl)-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-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 118730097) is 1-[[4-amino-5-(2,4-dichlorophenyl)-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-[[4-amino-5-(2,4-dichlorophenyl)-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-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is Nn1c(SCC(O)(Cn2cncn2)c2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is IQFVZJLUXGAWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl4N7OS/c20-11-1-3-13(15(22)5-11)17-27-28-18(30(17)24)32-8-19(31,7-29-10-25-9-26-29)14-4-2-12(21)6-16(14)23/h1-6,9-10,31H,7-8,24H2.
What are the key properties of 1-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
1-[[4-amino-5-(2,4-dichlorophenyl)-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 531.26 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-5-(2,4-dichlorophenyl)-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 118730097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).