4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole

C19H14Cl2N4OS — CID 33294382

IUPAC4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole
SMILESCc1ccc(-n2cnnc2SCc2coc(-c3cccc(Cl)c3)n2)cc1Cl
InChIInChI=1S/C19H14Cl2N4OS/c1-12-5-6-16(8-17(12)21)25-11-22-24-19(25)27-10-15-9-26-18(23-15)13-3-2-4-14(20)7-13/h2-9,11H,10H2,1H3
InChIKeyUVNBWQBHNDOEBV-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.83
Rot. Bonds5

About 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole

4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole (PubChem CID 33294382) has the molecular formula C19H14Cl2N4OS and a molecular weight of 417.32 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole
PubChem CID33294382
Molecular FormulaC19H14Cl2N4OS
Molecular Weight417.32 g/mol
Exact Mass416.03
IUPAC Name4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole
SMILESCc1ccc(-n2cnnc2SCc2coc(-c3cccc(Cl)c3)n2)cc1Cl
InChIInChI=1S/C19H14Cl2N4OS/c1-12-5-6-16(8-17(12)21)25-11-22-24-19(25)27-10-15-9-26-18(23-15)13-3-2-4-14(20)7-13/h2-9,11H,10H2,1H3
InChIKeyUVNBWQBHNDOEBV-UHFFFAOYSA-N
XLogP5.83
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole?
The IUPAC name of 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole (CID 33294382) is 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole?
The canonical SMILES for 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole is Cc1ccc(-n2cnnc2SCc2coc(-c3cccc(Cl)c3)n2)cc1Cl.
What is the InChIKey of 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole?
The InChIKey is UVNBWQBHNDOEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4OS/c1-12-5-6-16(8-17(12)21)25-11-22-24-19(25)27-10-15-9-26-18(23-15)13-3-2-4-14(20)7-13/h2-9,11H,10H2,1H3.
What are the key properties of 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole?
4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole has a molecular weight of 417.32 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-chlorophenyl)-1,3-oxazole is sourced from PubChem (CID 33294382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).