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

C21H19ClN4O2S — CID 112775253

IUPAC4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(-n2c(SCc3c(C)noc3C)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C21H19ClN4O2S/c1-13-18(14(2)28-25-13)12-29-21-24-23-20(17-6-4-5-7-19(17)22)26(21)15-8-10-16(27-3)11-9-15/h4-11H,12H2,1-3H3
InChIKeySEMPYFQSKMBMLY-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.49
Rot. Bonds6

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

4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 112775253) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID112775253
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1ccc(-n2c(SCc3c(C)noc3C)nnc2-c2ccccc2Cl)cc1
InChIInChI=1S/C21H19ClN4O2S/c1-13-18(14(2)28-25-13)12-29-21-24-23-20(17-6-4-5-7-19(17)22)26(21)15-8-10-16(27-3)11-9-15/h4-11H,12H2,1-3H3
InChIKeySEMPYFQSKMBMLY-UHFFFAOYSA-N
XLogP5.49
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Related Compounds

4-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 40651678
4-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 30103459
4-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2111850
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
3-(2-chlorophenyl)-4-(4-methoxyphenyl)-5-(2-propan-2-yloxyethylsulfanyl)-1,2,4-triazole
CID 112775267
3-(2-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 3935725
4-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 5233248
N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2403269
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2609585
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 42985157
4-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 18199474
2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136966533

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 112775253) is 4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is COc1ccc(-n2c(SCc3c(C)noc3C)nnc2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is SEMPYFQSKMBMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-13-18(14(2)28-25-13)12-29-21-24-23-20(17-6-4-5-7-19(17)22)26(21)15-8-10-16(27-3)11-9-15/h4-11H,12H2,1-3H3.
What are the key properties of 4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 426.93 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 112775253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).