(5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one

C21H22N4O2 — CID 157013222

IUPAC(5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
SMILESCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccccc2)n(CCc2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-15-22-21(25(24-15)13-12-16-8-4-2-5-9-16)20-19(23-18(26)14-27-20)17-10-6-3-7-11-17/h2-11,19-20H,12-14H2,1H3,(H,23,26)/t19-,20+/m1/s1
InChIKeyBVRNZMYOMUWDQY-UXHICEINSA-N
MW362.43 g/mol
LogP2.76
Rot. Bonds5

About (5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one

(5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one (PubChem CID 157013222) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
PubChem CID157013222
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
SMILESCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccccc2)n(CCc2ccccc2)n1
InChIInChI=1S/C21H22N4O2/c1-15-22-21(25(24-15)13-12-16-8-4-2-5-9-16)20-19(23-18(26)14-27-20)17-10-6-3-7-11-17/h2-11,19-20H,12-14H2,1H3,(H,23,26)/t19-,20+/m1/s1
InChIKeyBVRNZMYOMUWDQY-UXHICEINSA-N
XLogP2.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one with MolForge

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Related Compounds

(5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
CID 163304685
(5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
CID 163305596
(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one
CID 163306956
6-(1-benzylpyrazol-4-yl)-5-methylmorpholin-3-one
CID 139343744
(5R,6S)-6-(2-butyl-5-methyl-1,2,4-triazol-3-yl)-4-cyclopropyl-5-(4-methoxyphenyl)morpholin-3-one
CID 157011710
(2S,3R)-N-[2-(1-methylimidazol-2-yl)ethyl]-5-oxo-3-phenylmorpholine-2-carboxamide
CID 162634624
(5R,6S)-6-(4-methylpiperidine-1-carbonyl)-5-phenylmorpholin-3-one
CID 134704890
5-[5-(3-fluorophenyl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
CID 131906363
(5R,6S)-6-(4-benzylpiperazine-1-carbonyl)-5-phenylmorpholin-3-one
CID 134701048
(5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one
CID 157013926
4-(3-methylimidazol-4-yl)-5-phenylpyrrolidin-2-one
CID 66118016
5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(2-phenylethyl)piperidin-2-one
CID 72892822

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one?
The IUPAC name of (5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one (CID 157013222) is (5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one.
What is the SMILES notation for (5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one?
The canonical SMILES for (5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one is Cc1nc([C@H]2OCC(=O)N[C@@H]2c2ccccc2)n(CCc2ccccc2)n1.
What is the InChIKey of (5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one?
The InChIKey is BVRNZMYOMUWDQY-UXHICEINSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-22-21(25(24-15)13-12-16-8-4-2-5-9-16)20-19(23-18(26)14-27-20)17-10-6-3-7-11-17/h2-11,19-20H,12-14H2,1H3,(H,23,26)/t19-,20+/m1/s1.
What are the key properties of (5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one?
(5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one has a molecular weight of 362.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[5-methyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one is sourced from PubChem (CID 157013222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).