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

C19H15Cl2N5OS — CID 2377841

IUPAC4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl2N5OS/c1-11-15(12(2)27-25-11)10-28-19-24-23-18(13-5-7-22-8-6-13)26(19)14-3-4-16(20)17(21)9-14/h3-9H,10H2,1-2H3
InChIKeyWJHCIHDFLMOZGH-UHFFFAOYSA-N
MW432.34 g/mol
LogP5.53
Rot. Bonds5

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

4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 2377841) has the molecular formula C19H15Cl2N5OS and a molecular weight of 432.34 g/mol. Its IUPAC name is 4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID2377841
Molecular FormulaC19H15Cl2N5OS
Molecular Weight432.34 g/mol
Exact Mass431.04
IUPAC Name4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl2N5OS/c1-11-15(12(2)27-25-11)10-28-19-24-23-18(13-5-7-22-8-6-13)26(19)14-3-4-16(20)17(21)9-14/h3-9H,10H2,1-2H3
InChIKeyWJHCIHDFLMOZGH-UHFFFAOYSA-N
XLogP5.53
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.34
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[[4-(3-Chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2083654
4-[[4-(4-Ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2405577
3,5-Dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 2483884
3,5-Dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 2999929
3,5-Dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-1,2-oxazole
CID 2424821
3,5-Dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 2999127
4-[2-[[5-(4-Chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3,5-dimethyl-1,2-oxazole
CID 16253111
4-[[8-Chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 3931553
5-(5-Chloro-2-fluorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
CID 67070414
5-(5-Chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
CID 67070526
5-(5-Chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 67070555
5-(5-Chloro-2-fluorophenyl)-3-[1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
CID 67070669

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 2377841) is 4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is WJHCIHDFLMOZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5OS/c1-11-15(12(2)27-25-11)10-28-19-24-23-18(13-5-7-22-8-6-13)26(19)14-3-4-16(20)17(21)9-14/h3-9H,10H2,1-2H3.
What are the key properties of 4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 432.34 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 2377841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).