5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole

C19H15ClFN5OS — CID 67070526

IUPAC5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
SMILESCC(Sc1nnc(-c2ccncc2)n1C)c1cc(-c2cc(Cl)ccc2F)on1
InChIInChI=1S/C19H15ClFN5OS/c1-11(16-10-17(27-25-16)14-9-13(20)3-4-15(14)21)28-19-24-23-18(26(19)2)12-5-7-22-8-6-12/h3-11H,1-2H3
InChIKeyBHQYNIIOIZMLOX-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.18
Rot. Bonds5

About 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole

5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole (PubChem CID 67070526) has the molecular formula C19H15ClFN5OS and a molecular weight of 415.88 g/mol. Its IUPAC name is 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
PubChem CID67070526
Molecular FormulaC19H15ClFN5OS
Molecular Weight415.88 g/mol
Exact Mass415.07
IUPAC Name5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
SMILESCC(Sc1nnc(-c2ccncc2)n1C)c1cc(-c2cc(Cl)ccc2F)on1
InChIInChI=1S/C19H15ClFN5OS/c1-11(16-10-17(27-25-16)14-9-13(20)3-4-15(14)21)28-19-24-23-18(26(19)2)12-5-7-22-8-6-12/h3-11H,1-2H3
InChIKeyBHQYNIIOIZMLOX-UHFFFAOYSA-N
XLogP5.18
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Azd-2066
CID 16041426
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
5-Methyl-3-[3-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
CID 23631001
3-[3-[3-[[5-(3-Chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
CID 23631092
5-Methyl-3-[3-[3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
CID 23631368
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
4-[[4-(3,4-Dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2377841
3,5-Dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 2999127
3-[(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole
CID 16291382
3-[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-5-(pyridin-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 2726210

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole?
The IUPAC name of 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) is 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole.
What is the SMILES notation for 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole?
The canonical SMILES for 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole is CC(Sc1nnc(-c2ccncc2)n1C)c1cc(-c2cc(Cl)ccc2F)on1.
What is the InChIKey of 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole?
The InChIKey is BHQYNIIOIZMLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5OS/c1-11(16-10-17(27-25-16)14-9-13(20)3-4-15(14)21)28-19-24-23-18(26(19)2)12-5-7-22-8-6-12/h3-11H,1-2H3.
What are the key properties of 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole?
5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole has a molecular weight of 415.88 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole is sourced from PubChem (CID 67070526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).