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

C18H24N4O2 — CID 163304685

IUPAC(5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
SMILESCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccccc2)n(CC(C)(C)C)n1
InChIInChI=1S/C18H24N4O2/c1-12-19-17(22(21-12)11-18(2,3)4)16-15(20-14(23)10-24-16)13-8-6-5-7-9-13/h5-9,15-16H,10-11H2,1-4H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyXEXDNRKZCYLSNM-CVEARBPZSA-N
MW328.42 g/mol
LogP2.56
Rot. Bonds3

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

(5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one (PubChem CID 163304685) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
PubChem CID163304685
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
SMILESCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccccc2)n(CC(C)(C)C)n1
InChIInChI=1S/C18H24N4O2/c1-12-19-17(22(21-12)11-18(2,3)4)16-15(20-14(23)10-24-16)13-8-6-5-7-9-13/h5-9,15-16H,10-11H2,1-4H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyXEXDNRKZCYLSNM-CVEARBPZSA-N
XLogP2.56
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one?
The IUPAC name of (5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one (CID 163304685) is (5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one.
What is the SMILES notation for (5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one?
The canonical SMILES for (5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one is Cc1nc([C@H]2OCC(=O)N[C@@H]2c2ccccc2)n(CC(C)(C)C)n1.
What is the InChIKey of (5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one?
The InChIKey is XEXDNRKZCYLSNM-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12-19-17(22(21-12)11-18(2,3)4)16-15(20-14(23)10-24-16)13-8-6-5-7-9-13/h5-9,15-16H,10-11H2,1-4H3,(H,20,23)/t15-,16+/m1/s1.
What are the key properties of (5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one?
(5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one has a molecular weight of 328.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[2-(2,2-dimethylpropyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one is sourced from PubChem (CID 163304685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).