2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

C23H17FN4O2S2 — CID 24666015

IUPAC2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESCOc1ccccc1-n1c(SCc2coc(-c3ccc(F)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C23H17FN4O2S2/c1-29-19-6-3-2-5-18(19)28-21(20-7-4-12-31-20)26-27-23(28)32-14-17-13-30-22(25-17)15-8-10-16(24)11-9-15/h2-13H,14H2,1H3
InChIKeyCSVBHDLUXROBSM-UHFFFAOYSA-N
MW464.55 g/mol
LogP6.09
Rot. Bonds7

About 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 24666015) has the molecular formula C23H17FN4O2S2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID24666015
Molecular FormulaC23H17FN4O2S2
Molecular Weight464.55 g/mol
Exact Mass464.08
IUPAC Name2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESCOc1ccccc1-n1c(SCc2coc(-c3ccc(F)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C23H17FN4O2S2/c1-29-19-6-3-2-5-18(19)28-21(20-7-4-12-31-20)26-27-23(28)32-14-17-13-30-22(25-17)15-8-10-16(24)11-9-15/h2-13H,14H2,1H3
InChIKeyCSVBHDLUXROBSM-UHFFFAOYSA-N
XLogP6.09
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 159895456
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 41479770
1-(4-fluorophenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16536789
3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 134018264
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2407083
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 24518356
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 7857552
7-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112780422
N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817
3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 112802930
4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 2566188
3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2400065

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (CID 24666015) is 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is COc1ccccc1-n1c(SCc2coc(-c3ccc(F)cc3)n2)nnc1-c1cccs1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is CSVBHDLUXROBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2S2/c1-29-19-6-3-2-5-18(19)28-21(20-7-4-12-31-20)26-27-23(28)32-14-17-13-30-22(25-17)15-8-10-16(24)11-9-15/h2-13H,14H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 464.55 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 24666015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).