1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol

C17H21Cl2N3OS — CID 70472331

IUPAC1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol
SMILESOC(CSC1CCCCC1)(Cn1ccnn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2N3OS/c18-13-6-7-15(16(19)10-13)17(23,11-22-9-8-20-21-22)12-24-14-4-2-1-3-5-14/h6-10,14,23H,1-5,11-12H2
InChIKeyRESQKDPTTDQAPV-UHFFFAOYSA-N
MW386.35 g/mol
LogP4.54
Rot. Bonds6

About 1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol

1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol (PubChem CID 70472331) has the molecular formula C17H21Cl2N3OS and a molecular weight of 386.35 g/mol. Its IUPAC name is 1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol
PubChem CID70472331
Molecular FormulaC17H21Cl2N3OS
Molecular Weight386.35 g/mol
Exact Mass385.08
IUPAC Name1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol
SMILESOC(CSC1CCCCC1)(Cn1ccnn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2N3OS/c18-13-6-7-15(16(19)10-13)17(23,11-22-9-8-20-21-22)12-24-14-4-2-1-3-5-14/h6-10,14,23H,1-5,11-12H2
InChIKeyRESQKDPTTDQAPV-UHFFFAOYSA-N
XLogP4.54
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol?
The IUPAC name of 1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol (CID 70472331) is 1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol is OC(CSC1CCCCC1)(Cn1ccnn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol?
The InChIKey is RESQKDPTTDQAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3OS/c18-13-6-7-15(16(19)10-13)17(23,11-22-9-8-20-21-22)12-24-14-4-2-1-3-5-14/h6-10,14,23H,1-5,11-12H2.
What are the key properties of 1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol?
1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol has a molecular weight of 386.35 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfanyl-2-(2,4-dichlorophenyl)-3-(triazol-1-yl)propan-2-ol is sourced from PubChem (CID 70472331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).