5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole

C20H17ClN4OS — CID 55648746

IUPAC5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(CSc3nnc(-c4ccccc4Cl)n3C)on2)cc1
InChIInChI=1S/C20H17ClN4OS/c1-13-7-9-14(10-8-13)18-11-15(26-24-18)12-27-20-23-22-19(25(20)2)16-5-3-4-6-17(16)21/h3-11H,12H2,1-2H3
InChIKeyJZIIOQJBUCMQCK-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.39
Rot. Bonds5

About 5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole

5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole (PubChem CID 55648746) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole
PubChem CID55648746
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(CSc3nnc(-c4ccccc4Cl)n3C)on2)cc1
InChIInChI=1S/C20H17ClN4OS/c1-13-7-9-14(10-8-13)18-11-15(26-24-18)12-27-20-23-22-19(25(20)2)16-5-3-4-6-17(16)21/h3-11H,12H2,1-2H3
InChIKeyJZIIOQJBUCMQCK-UHFFFAOYSA-N
XLogP5.39
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole?
The IUPAC name of 5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole (CID 55648746) is 5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole?
The canonical SMILES for 5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole is Cc1ccc(-c2cc(CSc3nnc(-c4ccccc4Cl)n3C)on2)cc1.
What is the InChIKey of 5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole?
The InChIKey is JZIIOQJBUCMQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-13-7-9-14(10-8-13)18-11-15(26-24-18)12-27-20-23-22-19(25(20)2)16-5-3-4-6-17(16)21/h3-11H,12H2,1-2H3.
What are the key properties of 5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole?
5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole has a molecular weight of 396.90 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methylphenyl)-1,2-oxazole is sourced from PubChem (CID 55648746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).