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

C19H16Cl2N6OS — CID 118730087

IUPAC2-(2,4-dichlorophenyl)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CSc1n[nH]c(-c2ccccc2)n1)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N6OS/c20-14-6-7-15(16(21)8-14)19(28,9-27-12-22-11-23-27)10-29-18-24-17(25-26-18)13-4-2-1-3-5-13/h1-8,11-12,28H,9-10H2,(H,24,25,26)
InChIKeyAMIQGSKNRMJOFK-UHFFFAOYSA-N
MW447.35 g/mol
LogP4.05
Rot. Bonds7

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

2-(2,4-dichlorophenyl)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 118730087) has the molecular formula C19H16Cl2N6OS and a molecular weight of 447.35 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-[(5-phenyl-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-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID118730087
Molecular FormulaC19H16Cl2N6OS
Molecular Weight447.35 g/mol
Exact Mass446.05
IUPAC Name2-(2,4-dichlorophenyl)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CSc1n[nH]c(-c2ccccc2)n1)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N6OS/c20-14-6-7-15(16(21)8-14)19(28,9-27-12-22-11-23-27)10-29-18-24-17(25-26-18)13-4-2-1-3-5-13/h1-8,11-12,28H,9-10H2,(H,24,25,26)
InChIKeyAMIQGSKNRMJOFK-UHFFFAOYSA-N
XLogP4.05
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 54.05
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-phenyl-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-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 118730087) is 2-(2,4-dichlorophenyl)-1-[(5-phenyl-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-phenyl-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-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CSc1n[nH]c(-c2ccccc2)n1)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is AMIQGSKNRMJOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N6OS/c20-14-6-7-15(16(21)8-14)19(28,9-27-12-22-11-23-27)10-29-18-24-17(25-26-18)13-4-2-1-3-5-13/h1-8,11-12,28H,9-10H2,(H,24,25,26).
What are the key properties of 2-(2,4-dichlorophenyl)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-dichlorophenyl)-1-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 447.35 g/mol, XLogP of 4.05, 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-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 118730087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).