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

C19H17FN4OS2 — CID 8750407

IUPAC3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole
SMILESCCn1c(SCc2noc(-c3ccc(F)cc3)c2C)nnc1-c1cccs1
InChIInChI=1S/C19H17FN4OS2/c1-3-24-18(16-5-4-10-26-16)21-22-19(24)27-11-15-12(2)17(25-23-15)13-6-8-14(20)9-7-13/h4-10H,3,11H2,1-2H3
InChIKeyPDRUYTRYJGKAME-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.42
Rot. Bonds6

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

3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole (PubChem CID 8750407) has the molecular formula C19H17FN4OS2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole
PubChem CID8750407
Molecular FormulaC19H17FN4OS2
Molecular Weight400.50 g/mol
Exact Mass400.08
IUPAC Name3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole
SMILESCCn1c(SCc2noc(-c3ccc(F)cc3)c2C)nnc1-c1cccs1
InChIInChI=1S/C19H17FN4OS2/c1-3-24-18(16-5-4-10-26-16)21-22-19(24)27-11-15-12(2)17(25-23-15)13-6-8-14(20)9-7-13/h4-10H,3,11H2,1-2H3
InChIKeyPDRUYTRYJGKAME-UHFFFAOYSA-N
XLogP5.42
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774263
3-[(4-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725635
5-(4-fluorophenyl)-4-methyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 8881393
5-(4-fluorophenyl)-4-methyl-3-(pyrimidin-2-ylsulfanylmethyl)-1,2-oxazole
CID 8649369
6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenanthridine
CID 18266812
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7266226
6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 39415790
4-benzyl-3-[(4-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 112774208
5-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 8973524
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzoxazole
CID 17413663
3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 37326798
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole?
The IUPAC name of 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole (CID 8750407) is 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole.
What is the SMILES notation for 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole?
The canonical SMILES for 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole is CCn1c(SCc2noc(-c3ccc(F)cc3)c2C)nnc1-c1cccs1.
What is the InChIKey of 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole?
The InChIKey is PDRUYTRYJGKAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4OS2/c1-3-24-18(16-5-4-10-26-16)21-22-19(24)27-11-15-12(2)17(25-23-15)13-6-8-14(20)9-7-13/h4-10H,3,11H2,1-2H3.
What are the key properties of 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole?
3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole has a molecular weight of 400.50 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-fluorophenyl)-4-methyl-1,2-oxazole is sourced from PubChem (CID 8750407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).