3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol

C12H12Cl3N3OS — CID 155461367

IUPAC3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
SMILESCSc1nnc(CCCO)n1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3N3OS/c1-20-12-17-16-10(3-2-4-19)18(12)11-8(14)5-7(13)6-9(11)15/h5-6,19H,2-4H2,1H3
InChIKeyBIOJADAIUCQBKC-UHFFFAOYSA-N
MW352.67 g/mol
LogP3.87
Rot. Bonds5

About 3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol

3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol (PubChem CID 155461367) has the molecular formula C12H12Cl3N3OS and a molecular weight of 352.67 g/mol. Its IUPAC name is 3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
PubChem CID155461367
Molecular FormulaC12H12Cl3N3OS
Molecular Weight352.67 g/mol
Exact Mass350.98
IUPAC Name3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
SMILESCSc1nnc(CCCO)n1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl3N3OS/c1-20-12-17-16-10(3-2-4-19)18(12)11-8(14)5-7(13)6-9(11)15/h5-6,19H,2-4H2,1H3
InChIKeyBIOJADAIUCQBKC-UHFFFAOYSA-N
XLogP3.87
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.67
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol?
The IUPAC name of 3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol (CID 155461367) is 3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol is CSc1nnc(CCCO)n1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol?
The InChIKey is BIOJADAIUCQBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3OS/c1-20-12-17-16-10(3-2-4-19)18(12)11-8(14)5-7(13)6-9(11)15/h5-6,19H,2-4H2,1H3.
What are the key properties of 3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol?
3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol has a molecular weight of 352.67 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol is sourced from PubChem (CID 155461367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).