5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

C18H14F2N6OS — CID 67070672

IUPAC5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCn1c(SCc2noc(-c3cc(F)ccc3F)n2)nnc1-c1ccncc1
InChIInChI=1S/C18H14F2N6OS/c1-2-26-16(11-5-7-21-8-6-11)23-24-18(26)28-10-15-22-17(27-25-15)13-9-12(19)3-4-14(13)20/h3-9H,2,10H2,1H3
InChIKeyGRNDAPWRNZWJDN-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.98
Rot. Bonds6

About 5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole

5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 67070672) has the molecular formula C18H14F2N6OS and a molecular weight of 400.41 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID67070672
Molecular FormulaC18H14F2N6OS
Molecular Weight400.41 g/mol
Exact Mass400.09
IUPAC Name5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCn1c(SCc2noc(-c3cc(F)ccc3F)n2)nnc1-c1ccncc1
InChIInChI=1S/C18H14F2N6OS/c1-2-26-16(11-5-7-21-8-6-11)23-24-18(26)28-10-15-22-17(27-25-15)13-9-12(19)3-4-14(13)20/h3-9H,2,10H2,1H3
InChIKeyGRNDAPWRNZWJDN-UHFFFAOYSA-N
XLogP3.98
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(2,5-difluorophenyl)-1,2,4-oxadiazole
CID 67070578
5-(5-bromo-2-fluorophenyl)-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 67070542
3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 37326798
3-(2,5-difluorophenyl)-5-[(4-ethyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 67070457
5-(2,4-difluorophenyl)-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 166230333
5-(2-chlorophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86922350
4-[5-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 936676
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 17427958
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 78827074
2-[3-[[5-(5-chloro-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]ethanol
CID 67070839
5-(3-chlorophenyl)-3-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 67070584

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 67070672) is 5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is CCn1c(SCc2noc(-c3cc(F)ccc3F)n2)nnc1-c1ccncc1.
What is the InChIKey of 5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is GRNDAPWRNZWJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6OS/c1-2-26-16(11-5-7-21-8-6-11)23-24-18(26)28-10-15-22-17(27-25-15)13-9-12(19)3-4-14(13)20/h3-9H,2,10H2,1H3.
What are the key properties of 5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 400.41 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 67070672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).