[1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

C17H17ClN6O2 — CID 167744573

IUPAC[1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESO=C(c1cn(-c2ccccc2Cl)nn1)N1CCCCCC1c1ncon1
InChIInChI=1S/C17H17ClN6O2/c18-12-6-3-4-7-14(12)24-10-13(20-22-24)17(25)23-9-5-1-2-8-15(23)16-19-11-26-21-16/h3-4,6-7,10-11,15H,1-2,5,8-9H2
InChIKeyHAMRHZYZEMKGMB-UHFFFAOYSA-N
MW372.82 g/mol
LogP3.06
Rot. Bonds3

About [1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone

[1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (PubChem CID 167744573) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is [1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
PubChem CID167744573
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name[1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
SMILESO=C(c1cn(-c2ccccc2Cl)nn1)N1CCCCCC1c1ncon1
InChIInChI=1S/C17H17ClN6O2/c18-12-6-3-4-7-14(12)24-10-13(20-22-24)17(25)23-9-5-1-2-8-15(23)16-19-11-26-21-16/h3-4,6-7,10-11,15H,1-2,5,8-9H2
InChIKeyHAMRHZYZEMKGMB-UHFFFAOYSA-N
XLogP3.06
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 124617199
(2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
CID 97337027
[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 167948922
[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561385
N,N-dimethyl-2-(1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 91650313
[(2R)-2-(furan-2-yl)azepan-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 95725001
[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 125142071
(3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 86806177
[5-[(2-methylpropan-2-yl)oxymethyl]-1,2-oxazol-3-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99828512
[1-(2-chlorophenyl)triazol-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 95157090
1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 166211162
(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99778689

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone (CID 167744573) is [1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone.
What is the SMILES notation for [1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The canonical SMILES for [1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is O=C(c1cn(-c2ccccc2Cl)nn1)N1CCCCCC1c1ncon1.
What is the InChIKey of [1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
The InChIKey is HAMRHZYZEMKGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c18-12-6-3-4-7-14(12)24-10-13(20-22-24)17(25)23-9-5-1-2-8-15(23)16-19-11-26-21-16/h3-4,6-7,10-11,15H,1-2,5,8-9H2.
What are the key properties of [1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone?
[1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone has a molecular weight of 372.82 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone is sourced from PubChem (CID 167744573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).