(2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol

C17H24N4O3 — CID 129340153

IUPAC(2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol
SMILESCc1cccc(OC[C@@H](O)CN2CCO[C@H](c3nncn3C)C2)c1
InChIInChI=1S/C17H24N4O3/c1-13-4-3-5-15(8-13)24-11-14(22)9-21-6-7-23-16(10-21)17-19-18-12-20(17)2/h3-5,8,12,14,16,22H,6-7,9-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyPNYMDZBFXNLYIS-HOCLYGCPSA-N
MW332.40 g/mol
LogP0.94
Rot. Bonds6

About (2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol

(2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol (PubChem CID 129340153) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol
PubChem CID129340153
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name(2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol
SMILESCc1cccc(OC[C@@H](O)CN2CCO[C@H](c3nncn3C)C2)c1
InChIInChI=1S/C17H24N4O3/c1-13-4-3-5-15(8-13)24-11-14(22)9-21-6-7-23-16(10-21)17-19-18-12-20(17)2/h3-5,8,12,14,16,22H,6-7,9-11H2,1-2H3/t14-,16-/m0/s1
InChIKeyPNYMDZBFXNLYIS-HOCLYGCPSA-N
XLogP0.94
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol?
The IUPAC name of (2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol (CID 129340153) is (2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol is Cc1cccc(OC[C@@H](O)CN2CCO[C@H](c3nncn3C)C2)c1.
What is the InChIKey of (2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol?
The InChIKey is PNYMDZBFXNLYIS-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-13-4-3-5-15(8-13)24-11-14(22)9-21-6-7-23-16(10-21)17-19-18-12-20(17)2/h3-5,8,12,14,16,22H,6-7,9-11H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of (2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol?
(2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol has a molecular weight of 332.40 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methylphenoxy)-3-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-2-ol is sourced from PubChem (CID 129340153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).