4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole

C13H16ClN3O2S — CID 1473587

IUPAC4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOC(Cc1nnc(SC)n1-c1ccc(Cl)cc1)OC
InChIInChI=1S/C13H16ClN3O2S/c1-18-12(19-2)8-11-15-16-13(20-3)17(11)10-6-4-9(14)5-7-10/h4-7,12H,8H2,1-3H3
InChIKeyFYTQLDMTFQQOEO-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.80
Rot. Bonds6

About 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole

4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 1473587) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID1473587
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCOC(Cc1nnc(SC)n1-c1ccc(Cl)cc1)OC
InChIInChI=1S/C13H16ClN3O2S/c1-18-12(19-2)8-11-15-16-13(20-3)17(11)10-6-4-9(14)5-7-10/h4-7,12H,8H2,1-3H3
InChIKeyFYTQLDMTFQQOEO-UHFFFAOYSA-N
XLogP2.80
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole (CID 1473587) is 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole is COC(Cc1nnc(SC)n1-c1ccc(Cl)cc1)OC.
What is the InChIKey of 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is FYTQLDMTFQQOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-18-12(19-2)8-11-15-16-13(20-3)17(11)10-6-4-9(14)5-7-10/h4-7,12H,8H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole?
4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 313.81 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(2,2-dimethoxyethyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 1473587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).