(3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

C16H18N6O2 — CID 86806177

IUPAC(3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESCn1nnc2ccc(C(=O)N3CCCCCC3c3ncon3)cc21
InChIInChI=1S/C16H18N6O2/c1-21-14-9-11(6-7-12(14)18-20-21)16(23)22-8-4-2-3-5-13(22)15-17-10-24-19-15/h6-7,9-10,13H,2-5,8H2,1H3
InChIKeyNHOYXXAOWJPLIA-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.11
Rot. Bonds2

About (3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

(3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (PubChem CID 86806177) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
PubChem CID86806177
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name(3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESCn1nnc2ccc(C(=O)N3CCCCCC3c3ncon3)cc21
InChIInChI=1S/C16H18N6O2/c1-21-14-9-11(6-7-12(14)18-20-21)16(23)22-8-4-2-3-5-13(22)15-17-10-24-19-15/h6-7,9-10,13H,2-5,8H2,1H3
InChIKeyNHOYXXAOWJPLIA-UHFFFAOYSA-N
XLogP2.11
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491275
(3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 124617199
[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 125142071
(3-cyclopropyl-4-methoxyphenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 125139175
[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]-(3-pyridin-4-yloxyphenyl)methanone
CID 126766315
N,N-dimethyl-2-(1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 91650313
(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99778689
[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 167948922
1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 166211162
[1-(2-methylpropyl)pyrazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 86806178
(5-methylfuro[3,2-b]pyridin-2-yl)-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 138996158
[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methanone
CID 124617175

Frequently Asked Questions

What is the IUPAC name of (3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The IUPAC name of (3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (CID 86806177) is (3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.
What is the SMILES notation for (3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The canonical SMILES for (3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is Cn1nnc2ccc(C(=O)N3CCCCCC3c3ncon3)cc21.
What is the InChIKey of (3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The InChIKey is NHOYXXAOWJPLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-21-14-9-11(6-7-12(14)18-20-21)16(23)22-8-4-2-3-5-13(22)15-17-10-24-19-15/h6-7,9-10,13H,2-5,8H2,1H3.
What are the key properties of (3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
(3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone has a molecular weight of 326.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is sourced from PubChem (CID 86806177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).