5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole

C18H13ClFN5O2 — CID 8721572

IUPAC5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-n2nnc(-c3nc(-c4ccccc4F)no3)c2C)cc1Cl
InChIInChI=1S/C18H13ClFN5O2/c1-10-16(18-21-17(23-27-18)12-5-3-4-6-14(12)20)22-24-25(10)11-7-8-15(26-2)13(19)9-11/h3-9H,1-2H3
InChIKeyYDZRKBBEVFAIDU-UHFFFAOYSA-N
MW385.79 g/mol
LogP4.09
Rot. Bonds4

About 5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole

5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 8721572) has the molecular formula C18H13ClFN5O2 and a molecular weight of 385.79 g/mol. Its IUPAC name is 5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
PubChem CID8721572
Molecular FormulaC18H13ClFN5O2
Molecular Weight385.79 g/mol
Exact Mass385.07
IUPAC Name5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-n2nnc(-c3nc(-c4ccccc4F)no3)c2C)cc1Cl
InChIInChI=1S/C18H13ClFN5O2/c1-10-16(18-21-17(23-27-18)12-5-3-4-6-14(12)20)22-24-25(10)11-7-8-15(26-2)13(19)9-11/h3-9H,1-2H3
InChIKeyYDZRKBBEVFAIDU-UHFFFAOYSA-N
XLogP4.09
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole (CID 8721572) is 5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole is COc1ccc(-n2nnc(-c3nc(-c4ccccc4F)no3)c2C)cc1Cl.
What is the InChIKey of 5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is YDZRKBBEVFAIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O2/c1-10-16(18-21-17(23-27-18)12-5-3-4-6-14(12)20)22-24-25(10)11-7-8-15(26-2)13(19)9-11/h3-9H,1-2H3.
What are the key properties of 5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole?
5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 385.79 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-3-(2-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 8721572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).