(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone

C17H22N4O2 — CID 136520447

IUPAC(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone
SMILESCCc1nc(C(=O)N2CCOCCC2C)nn1-c1ccccc1
InChIInChI=1S/C17H22N4O2/c1-3-15-18-16(19-21(15)14-7-5-4-6-8-14)17(22)20-10-12-23-11-9-13(20)2/h4-8,13H,3,9-12H2,1-2H3
InChIKeyIISFXQZRQDVYES-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.08
Rot. Bonds3

About (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone

(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 136520447) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID136520447
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone
SMILESCCc1nc(C(=O)N2CCOCCC2C)nn1-c1ccccc1
InChIInChI=1S/C17H22N4O2/c1-3-15-18-16(19-21(15)14-7-5-4-6-8-14)17(22)20-10-12-23-11-9-13(20)2/h4-8,13H,3,9-12H2,1-2H3
InChIKeyIISFXQZRQDVYES-UHFFFAOYSA-N
XLogP2.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125151688
(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 95157198
5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652420
6-[(3S)-3-methylmorpholine-4-carbonyl]-2-phenylpyridazin-3-one
CID 94095562
1-(2-chlorophenyl)-5-ethyl-N-(oxan-4-yl)-1,2,4-triazole-3-carboxamide
CID 71934956
5-ethyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652557
(5-ethoxy-1-phenylpyrazol-3-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 95756843
(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 42692847
5-methyl-N-(2-morpholin-4-ylethyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692539
5-ethyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652368
(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone
CID 42692813
tert-butyl (2S)-2-[2-(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)acetyl]piperidine-1-carboxylate
CID 58563951

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone (CID 136520447) is (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone is CCc1nc(C(=O)N2CCOCCC2C)nn1-c1ccccc1.
What is the InChIKey of (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is IISFXQZRQDVYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-15-18-16(19-21(15)14-7-5-4-6-8-14)17(22)20-10-12-23-11-9-13(20)2/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone?
(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 314.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-(5-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 136520447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).