[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone

C14H17N5O2 — CID 134279196

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCNOCC2)c1
InChIInChI=1S/C14H17N5O2/c1-11-2-3-13(19-15-4-5-16-19)12(10-11)14(20)18-7-6-17-21-9-8-18/h2-5,10,17H,6-9H2,1H3
InChIKeyDGKSIKPKBYQGNZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.55
Rot. Bonds2

About [5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone

[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone (PubChem CID 134279196) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone
PubChem CID134279196
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCNOCC2)c1
InChIInChI=1S/C14H17N5O2/c1-11-2-3-13(19-15-4-5-16-19)12(10-11)14(20)18-7-6-17-21-9-8-18/h2-5,10,17H,6-9H2,1H3
InChIKeyDGKSIKPKBYQGNZ-UHFFFAOYSA-N
XLogP0.55
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-diazepan-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone;ethane
CID 144775289
1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one
CID 118870555
[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide
CID 134279335
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
[2-(6-methoxy-2-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134287053
[5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone
CID 134279236
[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67982219
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 70226915
(5-fluoro-2-pyrimidin-2-ylphenyl)-(1,2,5-oxadiazepan-5-yl)methanone
CID 155084275
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116208
imidazol-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118869797
[2-(hydroxymethyl)-5-methyl-1,3-oxazolidin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020540

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone (CID 134279196) is [5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCNOCC2)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone?
The InChIKey is DGKSIKPKBYQGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-11-2-3-13(19-15-4-5-16-19)12(10-11)14(20)18-7-6-17-21-9-8-18/h2-5,10,17H,6-9H2,1H3.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone has a molecular weight of 287.32 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone is sourced from PubChem (CID 134279196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).