[(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol

C18H26N4O2 — CID 72736707

IUPAC[(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol
SMILESCCCCCc1ccc(-c2cn([C@@H]3C[C@H](CO)N(C)O3)nn2)cc1
InChIInChI=1S/C18H26N4O2/c1-3-4-5-6-14-7-9-15(10-8-14)17-12-22(20-19-17)18-11-16(13-23)21(2)24-18/h7-10,12,16,18,23H,3-6,11,13H2,1-2H3/t16-,18+/m1/s1
InChIKeyLVQMDOSMDKIYKL-AEFFLSMTSA-N
MW330.43 g/mol
LogP2.80
Rot. Bonds7

About [(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol

[(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol (PubChem CID 72736707) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is [(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol
PubChem CID72736707
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name[(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol
SMILESCCCCCc1ccc(-c2cn([C@@H]3C[C@H](CO)N(C)O3)nn2)cc1
InChIInChI=1S/C18H26N4O2/c1-3-4-5-6-14-7-9-15(10-8-14)17-12-22(20-19-17)18-11-16(13-23)21(2)24-18/h7-10,12,16,18,23H,3-6,11,13H2,1-2H3/t16-,18+/m1/s1
InChIKeyLVQMDOSMDKIYKL-AEFFLSMTSA-N
XLogP2.80
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol?
The IUPAC name of [(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol (CID 72736707) is [(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol.
What is the SMILES notation for [(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol?
The canonical SMILES for [(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol is CCCCCc1ccc(-c2cn([C@@H]3C[C@H](CO)N(C)O3)nn2)cc1.
What is the InChIKey of [(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol?
The InChIKey is LVQMDOSMDKIYKL-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-4-5-6-14-7-9-15(10-8-14)17-12-22(20-19-17)18-11-16(13-23)21(2)24-18/h7-10,12,16,18,23H,3-6,11,13H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of [(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol?
[(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol has a molecular weight of 330.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-2-methyl-5-[4-(4-pentylphenyl)triazol-1-yl]-1,2-oxazolidin-3-yl]methanol is sourced from PubChem (CID 72736707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).