(2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

C22H20N6O3 — CID 91892207

IUPAC(2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)C1
InChIInChI=1S/C22H20N6O3/c1-30-19-10-6-5-9-17(19)22(29)27-12-11-16(13-27)28-14-18(24-26-28)21-23-20(25-31-21)15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3
InChIKeyMWVHCBPOGCGSMW-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.09
Rot. Bonds5

About (2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone

(2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (PubChem CID 91892207) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is (2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
PubChem CID91892207
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name(2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccccc1C(=O)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)C1
InChIInChI=1S/C22H20N6O3/c1-30-19-10-6-5-9-17(19)22(29)27-12-11-16(13-27)28-14-18(24-26-28)21-23-20(25-31-21)15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3
InChIKeyMWVHCBPOGCGSMW-UHFFFAOYSA-N
XLogP3.09
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone (CID 91892207) is (2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is COc1ccccc1C(=O)N1CCC(n2cc(-c3nc(-c4ccccc4)no3)nn2)C1.
What is the InChIKey of (2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
The InChIKey is MWVHCBPOGCGSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-30-19-10-6-5-9-17(19)22(29)27-12-11-16(13-27)28-14-18(24-26-28)21-23-20(25-31-21)15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3.
What are the key properties of (2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone?
(2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone has a molecular weight of 416.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 91892207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).