[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate

C19H17N5O4 — CID 7805802

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3nc(-c4cccc(OC)c4)no3)ccc21
InChIInChI=1S/C19H17N5O4/c1-3-24-16-8-7-13(10-15(16)21-23-24)19(25)27-11-17-20-18(22-28-17)12-5-4-6-14(9-12)26-2/h4-10H,3,11H2,1-2H3
InChIKeySPSBOMOHSBSELA-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.87
Rot. Bonds6

About [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7805802) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
PubChem CID7805802
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3nc(-c4cccc(OC)c4)no3)ccc21
InChIInChI=1S/C19H17N5O4/c1-3-24-16-8-7-13(10-15(16)21-23-24)19(25)27-11-17-20-18(22-28-17)12-5-4-6-14(9-12)26-2/h4-10H,3,11H2,1-2H3
InChIKeySPSBOMOHSBSELA-UHFFFAOYSA-N
XLogP2.87
TPSA105.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
CID 8586824
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-3-nitrobenzoate
CID 8708201
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
2-(4-methoxyphenoxy)ethyl 1-ethylbenzotriazole-5-carboxylate
CID 7805787
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethyl-1,1-dioxo-1,2,6-thiadiazine-4-carboxylate
CID 91906576
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-methoxyphenyl)sulfanylacetate
CID 8550796
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
CID 9454687
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 18203731

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate (CID 7805802) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCc3nc(-c4cccc(OC)c4)no3)ccc21.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is SPSBOMOHSBSELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c1-3-24-16-8-7-13(10-15(16)21-23-24)19(25)27-11-17-20-18(22-28-17)12-5-4-6-14(9-12)26-2/h4-10H,3,11H2,1-2H3.
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 379.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7805802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).