2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole

C17H21N5O2 — CID 95347992

IUPAC2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole
SMILESc1ccc2oc(CCCN3CCO[C@@H](Cn4cncn4)C3)nc2c1
InChIInChI=1S/C17H21N5O2/c1-2-5-16-15(4-1)20-17(24-16)6-3-7-21-8-9-23-14(10-21)11-22-13-18-12-19-22/h1-2,4-5,12-14H,3,6-11H2/t14-/m1/s1
InChIKeyFAGSQNPULOSPNN-CQSZACIVSA-N
MW327.39 g/mol
LogP1.75
Rot. Bonds6

About 2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole

2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole (PubChem CID 95347992) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole
PubChem CID95347992
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole
SMILESc1ccc2oc(CCCN3CCO[C@@H](Cn4cncn4)C3)nc2c1
InChIInChI=1S/C17H21N5O2/c1-2-5-16-15(4-1)20-17(24-16)6-3-7-21-8-9-23-14(10-21)11-22-13-18-12-19-22/h1-2,4-5,12-14H,3,6-11H2/t14-/m1/s1
InChIKeyFAGSQNPULOSPNN-CQSZACIVSA-N
XLogP1.75
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole
CID 95347991
2-[[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]-1,3-benzoxazole
CID 95279147
4-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 154748031
(2R)-4-(1,3-benzothiazol-2-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95978871
(2S)-2-phenyl-1-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 95610148
2-phenyl-1-[2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propan-2-ol
CID 56780681
2-(3-piperidin-1-ylpropyl)-1,3-benzoxazole
CID 139877726
(2S)-4-[(E)-3-phenylprop-2-enyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95348630
2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole
CID 22989639
4-[(1-methylimidazol-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 75369872
(2R)-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95350971
(2R)-4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95350905

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole (CID 95347992) is 2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole is c1ccc2oc(CCCN3CCO[C@@H](Cn4cncn4)C3)nc2c1.
What is the InChIKey of 2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole?
The InChIKey is FAGSQNPULOSPNN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-2-5-16-15(4-1)20-17(24-16)6-3-7-21-8-9-23-14(10-21)11-22-13-18-12-19-22/h1-2,4-5,12-14H,3,6-11H2/t14-/m1/s1.
What are the key properties of 2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole?
2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole has a molecular weight of 327.39 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole is sourced from PubChem (CID 95347992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).