6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one

C20H17N5O2 — CID 70974628

IUPAC6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESCc1noc(Cn2nnc3ccc(-c4ccc(C5CC5)cc4)cc3c2=O)n1
InChIInChI=1S/C20H17N5O2/c1-12-21-19(27-23-12)11-25-20(26)17-10-16(8-9-18(17)22-24-25)15-6-4-14(5-7-15)13-2-3-13/h4-10,13H,2-3,11H2,1H3
InChIKeySYWQTRAKSJADAU-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.08
Rot. Bonds4

About 6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one

6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 70974628) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one
PubChem CID70974628
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESCc1noc(Cn2nnc3ccc(-c4ccc(C5CC5)cc4)cc3c2=O)n1
InChIInChI=1S/C20H17N5O2/c1-12-21-19(27-23-12)11-25-20(26)17-10-16(8-9-18(17)22-24-25)15-6-4-14(5-7-15)13-2-3-13/h4-10,13H,2-3,11H2,1H3
InChIKeySYWQTRAKSJADAU-UHFFFAOYSA-N
XLogP3.08
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one (CID 70974628) is 6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one is Cc1noc(Cn2nnc3ccc(-c4ccc(C5CC5)cc4)cc3c2=O)n1.
What is the InChIKey of 6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is SYWQTRAKSJADAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-12-21-19(27-23-12)11-25-20(26)17-10-16(8-9-18(17)22-24-25)15-6-4-14(5-7-15)13-2-3-13/h4-10,13H,2-3,11H2,1H3.
What are the key properties of 6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one?
6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 359.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropylphenyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70974628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).