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

C21H21N5O3 — CID 8586824

IUPAC[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3nc(-c4ccc(C(C)C)cc4)no3)ccc21
InChIInChI=1S/C21H21N5O3/c1-4-26-18-10-9-16(11-17(18)23-25-26)21(27)28-12-19-22-20(24-29-19)15-7-5-14(6-8-15)13(2)3/h5-11,13H,4,12H2,1-3H3
InChIKeyKFJWTYPXFBSVJC-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.98
Rot. Bonds6

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

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate (PubChem CID 8586824) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
PubChem CID8586824
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3nc(-c4ccc(C(C)C)cc4)no3)ccc21
InChIInChI=1S/C21H21N5O3/c1-4-26-18-10-9-16(11-17(18)23-25-26)21(27)28-12-19-22-20(24-29-19)15-7-5-14(6-8-15)13(2)3/h5-11,13H,4,12H2,1-3H3
InChIKeyKFJWTYPXFBSVJC-UHFFFAOYSA-N
XLogP3.98
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate
CID 7805802
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indazole-6-carboxylate
CID 33060656
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-3-sulfamoylbenzoate
CID 40767798
(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 7806069
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478397
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-ethylthiadiazole-5-carboxylate
CID 55394317
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8566416
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55647434
cyanomethyl 1-ethylbenzotriazole-5-carboxylate
CID 7806064
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl quinoxaline-6-carboxylate
CID 17478413
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(cyclopropylsulfamoyl)benzoate
CID 46535324

Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate (CID 8586824) is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCc3nc(-c4ccc(C(C)C)cc4)no3)ccc21.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is KFJWTYPXFBSVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-4-26-18-10-9-16(11-17(18)23-25-26)21(27)28-12-19-22-20(24-29-19)15-7-5-14(6-8-15)13(2)3/h5-11,13H,4,12H2,1-3H3.
What are the key properties of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate?
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 8586824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).