2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

C23H22FN5OS — CID 46458739

IUPAC2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESFc1ccc(-c2nc(CSc3nnc(CN4CCCC4)n3-c3ccccc3)co2)cc1
InChIInChI=1S/C23H22FN5OS/c24-18-10-8-17(9-11-18)22-25-19(15-30-22)16-31-23-27-26-21(14-28-12-4-5-13-28)29(23)20-6-2-1-3-7-20/h1-3,6-11,15H,4-5,12-14,16H2
InChIKeyDXMUOUJLVVZZHY-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.95
Rot. Bonds7

About 2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 46458739) has the molecular formula C23H22FN5OS and a molecular weight of 435.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID46458739
Molecular FormulaC23H22FN5OS
Molecular Weight435.53 g/mol
Exact Mass435.15
IUPAC Name2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESFc1ccc(-c2nc(CSc3nnc(CN4CCCC4)n3-c3ccccc3)co2)cc1
InChIInChI=1S/C23H22FN5OS/c24-18-10-8-17(9-11-18)22-25-19(15-30-22)16-31-23-27-26-21(14-28-12-4-5-13-28)29(23)20-6-2-1-3-7-20/h1-3,6-11,15H,4-5,12-14,16H2
InChIKeyDXMUOUJLVVZZHY-UHFFFAOYSA-N
XLogP4.95
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 1281995
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
3-phenyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112777422
4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 16515730
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
N-ethyl-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 41258744
3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 24604672
5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 42424871
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 52662315
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16515710
N-[4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
CID 55996092
2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46458738

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (CID 46458739) is 2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is Fc1ccc(-c2nc(CSc3nnc(CN4CCCC4)n3-c3ccccc3)co2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is DXMUOUJLVVZZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5OS/c24-18-10-8-17(9-11-18)22-25-19(15-30-22)16-31-23-27-26-21(14-28-12-4-5-13-28)29(23)20-6-2-1-3-7-20/h1-3,6-11,15H,4-5,12-14,16H2.
What are the key properties of 2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 435.53 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 46458739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).