3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole

C19H19N5O — CID 175923428

IUPAC3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole
SMILESCCCn1nnc2c(-c3nc(-c4cc(C)cc(C)c4)no3)cccc21
InChIInChI=1S/C19H19N5O/c1-4-8-24-16-7-5-6-15(17(16)21-23-24)19-20-18(22-25-19)14-10-12(2)9-13(3)11-14/h5-7,9-11H,4,8H2,1-3H3
InChIKeyRVZPJTAPWJMFTI-UHFFFAOYSA-N
MW333.40 g/mol
LogP4.18
Rot. Bonds4

About 3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole

3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole (PubChem CID 175923428) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole
PubChem CID175923428
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole
SMILESCCCn1nnc2c(-c3nc(-c4cc(C)cc(C)c4)no3)cccc21
InChIInChI=1S/C19H19N5O/c1-4-8-24-16-7-5-6-15(17(16)21-23-24)19-20-18(22-25-19)14-10-12(2)9-13(3)11-14/h5-7,9-11H,4,8H2,1-3H3
InChIKeyRVZPJTAPWJMFTI-UHFFFAOYSA-N
XLogP4.18
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole (CID 175923428) is 3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole is CCCn1nnc2c(-c3nc(-c4cc(C)cc(C)c4)no3)cccc21.
What is the InChIKey of 3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is RVZPJTAPWJMFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c1-4-8-24-16-7-5-6-15(17(16)21-23-24)19-20-18(22-25-19)14-10-12(2)9-13(3)11-14/h5-7,9-11H,4,8H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole?
3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 333.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-5-(1-propylbenzotriazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 175923428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).