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

C20H15ClFN5OS — CID 67070555

IUPAC5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
SMILESFc1ccc(Cl)cc1-c1cc(CSc2nnc(-c3ccncc3)n2C2CC2)no1
InChIInChI=1S/C20H15ClFN5OS/c21-13-1-4-17(22)16(9-13)18-10-14(26-28-18)11-29-20-25-24-19(27(20)15-2-3-15)12-5-7-23-8-6-12/h1,4-10,15H,2-3,11H2
InChIKeyYBTREHJSDIAZGA-UHFFFAOYSA-N
MW427.89 g/mol
LogP5.41
Rot. Bonds6

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

5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole (PubChem CID 67070555) has the molecular formula C20H15ClFN5OS and a molecular weight of 427.89 g/mol. Its IUPAC name is 5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
PubChem CID67070555
Molecular FormulaC20H15ClFN5OS
Molecular Weight427.89 g/mol
Exact Mass427.07
IUPAC Name5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
SMILESFc1ccc(Cl)cc1-c1cc(CSc2nnc(-c3ccncc3)n2C2CC2)no1
InChIInChI=1S/C20H15ClFN5OS/c21-13-1-4-17(22)16(9-13)18-10-14(26-28-18)11-29-20-25-24-19(27(20)15-2-3-15)12-5-7-23-8-6-12/h1,4-10,15H,2-3,11H2
InChIKeyYBTREHJSDIAZGA-UHFFFAOYSA-N
XLogP5.41
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole (CID 67070555) is 5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole is Fc1ccc(Cl)cc1-c1cc(CSc2nnc(-c3ccncc3)n2C2CC2)no1.
What is the InChIKey of 5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole?
The InChIKey is YBTREHJSDIAZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5OS/c21-13-1-4-17(22)16(9-13)18-10-14(26-28-18)11-29-20-25-24-19(27(20)15-2-3-15)12-5-7-23-8-6-12/h1,4-10,15H,2-3,11H2.
What are the key properties of 5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole?
5-(5-chloro-2-fluorophenyl)-3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole has a molecular weight of 427.89 g/mol, XLogP of 5.41, 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-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 67070555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).