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

C17H22N4O2 — CID 164641683

IUPAC(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone
SMILESCCc1nc(C(=O)N2CCOCC[C@@H]2C)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/t13-/m0/s1
InChIKeyIISFXQZRQDVYES-ZDUSSCGKSA-N
MW314.39 g/mol
LogP2.08
Rot. Bonds3

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

(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone (PubChem CID 164641683) 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)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone
PubChem CID164641683
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone
SMILESCCc1nc(C(=O)N2CCOCC[C@@H]2C)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/t13-/m0/s1
InChIKeyIISFXQZRQDVYES-ZDUSSCGKSA-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

Analyze (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

[1-(2-Chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-morpholin-4-ylmethanone
CID 53557605
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CID 42656763
(4-Ethylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42692541
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692562
N-(cyanomethyl)-N,5-dimethyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692566
Ethyl 5-(dibutylamino)-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-carboxylate
CID 383767
(2-Cyclohexylimino-1-pyridinyl)-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 25534702
1-(4-fluorophenyl)-5-methyl-N-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 42950505
Azocan-1-yl-(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 53549733
3-[[5-[(3R)-oxolan-3-yl]-2-phenyl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
CID 97940842
methyl 1-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,2,4-triazole-3-carboxylate
CID 122135901
N-[(3S)-2,2-dimethyloxolan-3-yl]-5-ethyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 164638077

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone (CID 164641683) is (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone is CCc1nc(C(=O)N2CCOCC[C@@H]2C)nn1-c1ccccc1.
What is the InChIKey of (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone?
The InChIKey is IISFXQZRQDVYES-ZDUSSCGKSA-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/t13-/m0/s1.
What are the key properties of (5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone?
(5-ethyl-1-phenyl-1,2,4-triazol-3-yl)-[(5S)-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)-[(5S)-5-methyl-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 164641683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).