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

C20H21N5O3 — CID 53172652

IUPAC5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCOc1cc(Cc2nc(-c3ccc4nnn(C(C)C)c4c3)no2)cc(OC)c1
InChIInChI=1S/C20H21N5O3/c1-12(2)25-18-10-14(5-6-17(18)22-24-25)20-21-19(28-23-20)9-13-7-15(26-3)11-16(8-13)27-4/h5-8,10-12H,9H2,1-4H3
InChIKeyCBJHABITLBPLAX-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.67
Rot. Bonds6

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

5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole (PubChem CID 53172652) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
PubChem CID53172652
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCOc1cc(Cc2nc(-c3ccc4nnn(C(C)C)c4c3)no2)cc(OC)c1
InChIInChI=1S/C20H21N5O3/c1-12(2)25-18-10-14(5-6-17(18)22-24-25)20-21-19(28-23-20)9-13-7-15(26-3)11-16(8-13)27-4/h5-8,10-12H,9H2,1-4H3
InChIKeyCBJHABITLBPLAX-UHFFFAOYSA-N
XLogP3.67
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole (CID 53172652) is 5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole is COc1cc(Cc2nc(-c3ccc4nnn(C(C)C)c4c3)no2)cc(OC)c1.
What is the InChIKey of 5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is CBJHABITLBPLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-12(2)25-18-10-14(5-6-17(18)22-24-25)20-21-19(28-23-20)9-13-7-15(26-3)11-16(8-13)27-4/h5-8,10-12H,9H2,1-4H3.
What are the key properties of 5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 379.42 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 53172652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).