[3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone

C24H25N7O2 — CID 71565733

IUPAC[3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone
SMILESCc1cccc(C(=O)N2[C@H](Cc3cccc(-n4nccn4)c3)COC[C@@H]2C)c1-n1nccn1
InChIInChI=1S/C24H25N7O2/c1-17-5-3-8-22(23(17)31-27-11-12-28-31)24(32)29-18(2)15-33-16-21(29)14-19-6-4-7-20(13-19)30-25-9-10-26-30/h3-13,18,21H,14-16H2,1-2H3/t18-,21+/m0/s1
InChIKeyUFYCDZYJXMCYQI-GHTZIAJQSA-N
MW443.51 g/mol
LogP2.63
Rot. Bonds5

About [3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone

[3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone (PubChem CID 71565733) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is [3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name[3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone
PubChem CID71565733
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name[3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone
SMILESCc1cccc(C(=O)N2[C@H](Cc3cccc(-n4nccn4)c3)COC[C@@H]2C)c1-n1nccn1
InChIInChI=1S/C24H25N7O2/c1-17-5-3-8-22(23(17)31-27-11-12-28-31)24(32)29-18(2)15-33-16-21(29)14-19-6-4-7-20(13-19)30-25-9-10-26-30/h3-13,18,21H,14-16H2,1-2H3/t18-,21+/m0/s1
InChIKeyUFYCDZYJXMCYQI-GHTZIAJQSA-N
XLogP2.63
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone?
The IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone (CID 71565733) is [3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone.
What is the SMILES notation for [3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone?
The canonical SMILES for [3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone is Cc1cccc(C(=O)N2[C@H](Cc3cccc(-n4nccn4)c3)COC[C@@H]2C)c1-n1nccn1.
What is the InChIKey of [3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone?
The InChIKey is UFYCDZYJXMCYQI-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-17-5-3-8-22(23(17)31-27-11-12-28-31)24(32)29-18(2)15-33-16-21(29)14-19-6-4-7-20(13-19)30-25-9-10-26-30/h3-13,18,21H,14-16H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of [3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone?
[3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone has a molecular weight of 443.51 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(triazol-2-yl)phenyl]-[(3S,5R)-3-methyl-5-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone is sourced from PubChem (CID 71565733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).