(3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone

C20H20N4O2 — CID 166237147

IUPAC(3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
SMILESO=C(c1cccc(Cc2ccccc2)c1)N1CCOCC1c1ncn[nH]1
InChIInChI=1S/C20H20N4O2/c25-20(24-9-10-26-13-18(24)19-21-14-22-23-19)17-8-4-7-16(12-17)11-15-5-2-1-3-6-15/h1-8,12,14,18H,9-11,13H2,(H,21,22,23)
InChIKeyCLHCGGPMDKVHJL-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.61
Rot. Bonds4

About (3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone

(3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone (PubChem CID 166237147) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
PubChem CID166237147
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
SMILESO=C(c1cccc(Cc2ccccc2)c1)N1CCOCC1c1ncn[nH]1
InChIInChI=1S/C20H20N4O2/c25-20(24-9-10-26-13-18(24)19-21-14-22-23-19)17-8-4-7-16(12-17)11-15-5-2-1-3-6-15/h1-8,12,14,18H,9-11,13H2,(H,21,22,23)
InChIKeyCLHCGGPMDKVHJL-UHFFFAOYSA-N
XLogP2.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129351286
3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile
CID 129397847
N-cyclopropyl-4-methyl-3-[3-(1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]benzenesulfonamide
CID 126798054
(3-phenylmorpholin-4-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 167986271
(3S)-N-(1H-indol-6-yl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide
CID 124883687
(3R)-N-(1H-indol-6-yl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide
CID 124883691
(2-methyl-3H-benzimidazol-5-yl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]methanone
CID 124959074
[(3S)-3-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]-quinolin-6-ylmethanone
CID 124996414
(3R)-4-[3-(methoxymethyl)benzoyl]morpholine-3-carboxylic acid
CID 124513663
[(3R)-3-(1H-pyrazol-5-yl)morpholin-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124955150
(3R)-N-(6-pyrazol-1-yl-3-pyridinyl)-3-(1H-1,2,4-triazol-5-yl)morpholine-4-carboxamide
CID 125142647
4-(2,5-dimethylthiophen-3-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]butan-1-one
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Frequently Asked Questions

What is the IUPAC name of (3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone?
The IUPAC name of (3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone (CID 166237147) is (3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone.
What is the SMILES notation for (3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone?
The canonical SMILES for (3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone is O=C(c1cccc(Cc2ccccc2)c1)N1CCOCC1c1ncn[nH]1.
What is the InChIKey of (3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone?
The InChIKey is CLHCGGPMDKVHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-20(24-9-10-26-13-18(24)19-21-14-22-23-19)17-8-4-7-16(12-17)11-15-5-2-1-3-6-15/h1-8,12,14,18H,9-11,13H2,(H,21,22,23).
What are the key properties of (3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone?
(3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone has a molecular weight of 348.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylphenyl)-[3-(1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 166237147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).