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

C19H19N5O2 — CID 53172638

IUPAC5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2nc(-c3ccc4nnn(C(C)C)c4c3)no2)cc1
InChIInChI=1S/C19H19N5O2/c1-12(2)24-17-11-14(6-9-16(17)21-23-24)19-20-18(26-22-19)10-13-4-7-15(25-3)8-5-13/h4-9,11-12H,10H2,1-3H3
InChIKeyDRAAWPLSXKMZKG-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.66
Rot. Bonds5

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

5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole (PubChem CID 53172638) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
PubChem CID53172638
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2nc(-c3ccc4nnn(C(C)C)c4c3)no2)cc1
InChIInChI=1S/C19H19N5O2/c1-12(2)24-17-11-14(6-9-16(17)21-23-24)19-20-18(26-22-19)10-13-4-7-15(25-3)8-5-13/h4-9,11-12H,10H2,1-3H3
InChIKeyDRAAWPLSXKMZKG-UHFFFAOYSA-N
XLogP3.66
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3,5-dimethoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172652
5-[(4-fluorophenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172648
5-(3,4-dimethoxyphenyl)-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53172650
3-(4-methoxyphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895154
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888655
3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 6459156
2-ethyl-5-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141108
5-[(4-methoxyphenyl)methyl]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1,2,4-oxadiazole
CID 53173246
5-[[4-(4-methoxyphenyl)phenyl]methyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 20967064
6-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-propyl-1H-benzimidazol-2-one
CID 53065817
5-[(4-methoxyphenyl)methyl]-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
CID 53035897
5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline
CID 100559808

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole (CID 53172638) is 5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole is COc1ccc(Cc2nc(-c3ccc4nnn(C(C)C)c4c3)no2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is DRAAWPLSXKMZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-12(2)24-17-11-14(6-9-16(17)21-23-24)19-20-18(26-22-19)10-13-4-7-15(25-3)8-5-13/h4-9,11-12H,10H2,1-3H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole?
5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 349.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-3-(3-propan-2-ylbenzotriazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 53172638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).