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

C21H17ClFN5OS — CID 67070414

IUPAC5-(5-chloro-2-fluorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
SMILESCC(Sc1nnc(-c2ccncc2)n1C1CC1)c1cc(-c2cc(Cl)ccc2F)on1
InChIInChI=1S/C21H17ClFN5OS/c1-12(18-11-19(29-27-18)16-10-14(22)2-5-17(16)23)30-21-26-25-20(28(21)15-3-4-15)13-6-8-24-9-7-13/h2,5-12,15H,3-4H2,1H3
InChIKeyUTHHBMRJHCGEEW-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.98
Rot. Bonds6

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

5-(5-chloro-2-fluorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole (PubChem CID 67070414) has the molecular formula C21H17ClFN5OS and a molecular weight of 441.92 g/mol. Its IUPAC name is 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-cyclopropyl-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-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
PubChem CID67070414
Molecular FormulaC21H17ClFN5OS
Molecular Weight441.92 g/mol
Exact Mass441.08
IUPAC Name5-(5-chloro-2-fluorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
SMILESCC(Sc1nnc(-c2ccncc2)n1C1CC1)c1cc(-c2cc(Cl)ccc2F)on1
InChIInChI=1S/C21H17ClFN5OS/c1-12(18-11-19(29-27-18)16-10-14(22)2-5-17(16)23)30-21-26-25-20(28(21)15-3-4-15)13-6-8-24-9-7-13/h2,5-12,15H,3-4H2,1H3
InChIKeyUTHHBMRJHCGEEW-UHFFFAOYSA-N
XLogP5.98
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.98
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-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
4-(5-{1-[5-(3-Chloro-phenyl)-isoxazol-3-yl]-ethoxy}-4-methyl-4H-[1,2,4]triazol-3-yl)-pyridine
CID 11538179
3-[5-(3-Chlorophenyl)-1,2-oxazol-3-yl]-4-[5-(5-fluoro-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]morpholine
CID 11328151

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-cyclopropyl-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-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole (CID 67070414) is 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole is CC(Sc1nnc(-c2ccncc2)n1C1CC1)c1cc(-c2cc(Cl)ccc2F)on1.
What is the InChIKey of 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole?
The InChIKey is UTHHBMRJHCGEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5OS/c1-12(18-11-19(29-27-18)16-10-14(22)2-5-17(16)23)30-21-26-25-20(28(21)15-3-4-15)13-6-8-24-9-7-13/h2,5-12,15H,3-4H2,1H3.
What are the key properties of 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole?
5-(5-chloro-2-fluorophenyl)-3-[1-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole has a molecular weight of 441.92 g/mol, XLogP of 5.98, 6 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-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole is sourced from PubChem (CID 67070414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).