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

C20H17ClFN5OS — CID 67070669

IUPAC5-(5-chloro-2-fluorophenyl)-3-[1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
SMILESCCn1c(SC(C)c2cc(-c3cc(Cl)ccc3F)on2)nnc1-c1ccncc1
InChIInChI=1S/C20H17ClFN5OS/c1-3-27-19(13-6-8-23-9-7-13)24-25-20(27)29-12(2)17-11-18(28-26-17)15-10-14(21)4-5-16(15)22/h4-12H,3H2,1-2H3
InChIKeyMJYWSVANIUTPEH-UHFFFAOYSA-N
MW429.91 g/mol
LogP5.66
Rot. Bonds6

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

5-(5-chloro-2-fluorophenyl)-3-[1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole (PubChem CID 67070669) has the molecular formula C20H17ClFN5OS and a molecular weight of 429.91 g/mol. Its IUPAC name is 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-ethyl-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-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
PubChem CID67070669
Molecular FormulaC20H17ClFN5OS
Molecular Weight429.91 g/mol
Exact Mass429.08
IUPAC Name5-(5-chloro-2-fluorophenyl)-3-[1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole
SMILESCCn1c(SC(C)c2cc(-c3cc(Cl)ccc3F)on2)nnc1-c1ccncc1
InChIInChI=1S/C20H17ClFN5OS/c1-3-27-19(13-6-8-23-9-7-13)24-25-20(27)29-12(2)17-11-18(28-26-17)15-10-14(21)4-5-16(15)22/h4-12H,3H2,1-2H3
InChIKeyMJYWSVANIUTPEH-UHFFFAOYSA-N
XLogP5.66
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.66
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-[1-[(4-ethyl-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-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole (CID 67070669) is 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-ethyl-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-ethyl-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-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole is CCn1c(SC(C)c2cc(-c3cc(Cl)ccc3F)on2)nnc1-c1ccncc1.
What is the InChIKey of 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole?
The InChIKey is MJYWSVANIUTPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5OS/c1-3-27-19(13-6-8-23-9-7-13)24-25-20(27)29-12(2)17-11-18(28-26-17)15-10-14(21)4-5-16(15)22/h4-12H,3H2,1-2H3.
What are the key properties of 5-(5-chloro-2-fluorophenyl)-3-[1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole?
5-(5-chloro-2-fluorophenyl)-3-[1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole has a molecular weight of 429.91 g/mol, XLogP of 5.66, 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-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2-oxazole is sourced from PubChem (CID 67070669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).