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

C12H12Cl3N3OS — CID 155461358

IUPAC3-[5-methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
SMILESCSc1nnc(CCCO)n1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl3N3OS/c1-20-12-17-16-10(3-2-4-19)18(12)7-5-8(13)11(15)9(14)6-7/h5-6,19H,2-4H2,1H3
InChIKeyLBOKBKLEZKVPEJ-UHFFFAOYSA-N
MW352.67 g/mol
LogP3.87
Rot. Bonds5

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

3-[5-methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol (PubChem CID 155461358) has the molecular formula C12H12Cl3N3OS and a molecular weight of 352.67 g/mol. Its IUPAC name is 3-[5-methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[5-methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
PubChem CID155461358
Molecular FormulaC12H12Cl3N3OS
Molecular Weight352.67 g/mol
Exact Mass350.98
IUPAC Name3-[5-methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
SMILESCSc1nnc(CCCO)n1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl3N3OS/c1-20-12-17-16-10(3-2-4-19)18(12)7-5-8(13)11(15)9(14)6-7/h5-6,19H,2-4H2,1H3
InChIKeyLBOKBKLEZKVPEJ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Propanol, 3-[4-(2,4-dichlorophenyl)-5-methylthio-1,2,4-triazol-3-yl]-
CID 617291
3-[4-(2,4-Dichlorophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461364
3-[4-(2-Chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461369
3-[4-(3-Chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461370
3-[4-(3,4-Dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461371
3-[5-Methylsulfanyl-4-(2,3,4-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 155461372
5-[4-(2,4-Dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]pentan-1-ol
CID 155461378
4-(2,4-Dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole
CID 155461379
3-[4-(2,3-Dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propan-1-ol
CID 155461383
[4-(2,4-Dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methanol
CID 155461390
2-[4-(2,4-Dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]ethanol
CID 155461391
3-[5-Methylsulfanyl-4-(2,4,6-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 155461367

Frequently Asked Questions

What is the IUPAC name of 3-[5-methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol?
The IUPAC name of 3-[5-methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol (CID 155461358) is 3-[5-methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[5-methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol?
The canonical SMILES for 3-[5-methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol is CSc1nnc(CCCO)n1-c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 3-[5-methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol?
The InChIKey is LBOKBKLEZKVPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3OS/c1-20-12-17-16-10(3-2-4-19)18(12)7-5-8(13)11(15)9(14)6-7/h5-6,19H,2-4H2,1H3.
What are the key properties of 3-[5-methylsulfanyl-4-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol?
3-[5-methylsulfanyl-4-(3,4,5-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-(3,4,5-trichlorophenyl)-1,2,4-triazol-3-yl]propan-1-ol is sourced from PubChem (CID 155461358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).