5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole

C18H16FN5O — CID 53172648

IUPAC5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)n1nnc2ccc(-c3noc(Cc4ccc(F)cc4)n3)cc21
InChIInChI=1S/C18H16FN5O/c1-11(2)24-16-10-13(5-8-15(16)21-23-24)18-20-17(25-22-18)9-12-3-6-14(19)7-4-12/h3-8,10-11H,9H2,1-2H3
InChIKeyLTXDLHMQAIOCPU-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.79
Rot. Bonds4

About 5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole

5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole (PubChem CID 53172648) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
PubChem CID53172648
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)n1nnc2ccc(-c3noc(Cc4ccc(F)cc4)n3)cc21
InChIInChI=1S/C18H16FN5O/c1-11(2)24-16-10-13(5-8-15(16)21-23-24)18-20-17(25-22-18)9-12-3-6-14(19)7-4-12/h3-8,10-11H,9H2,1-2H3
InChIKeyLTXDLHMQAIOCPU-UHFFFAOYSA-N
XLogP3.79
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172638
5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172652
2-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-N,N-dimethylethanamine
CID 53179946
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1-propan-2-ylquinoxalin-2-one
CID 53065215
5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172650
3-(3-propan-2-ylbenzotriazol-5-yl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 53172639
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
CID 50806792
5-[(4-fluorophenyl)methyl]-3-(1-propylbenzimidazol-5-yl)-1,2,4-oxadiazole
CID 53030926
3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 6459156
3-[5-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 53121468
5-[(4-fluorophenyl)methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 50769641
3-(4-methylphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895143

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole (CID 53172648) is 5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole is CC(C)n1nnc2ccc(-c3noc(Cc4ccc(F)cc4)n3)cc21.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is LTXDLHMQAIOCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-11(2)24-16-10-13(5-8-15(16)21-23-24)18-20-17(25-22-18)9-12-3-6-14(19)7-4-12/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 337.36 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 53172648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).