[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone

C17H25N5O3 — CID 138004262

IUPAC[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone
SMILESCc1nc(C)n(C2CN(C(=O)c3oc(COC(C)(C)C)nc3C)C2)n1
InChIInChI=1S/C17H25N5O3/c1-10-15(25-14(18-10)9-24-17(4,5)6)16(23)21-7-13(8-21)22-12(3)19-11(2)20-22/h13H,7-9H2,1-6H3
InChIKeyCZHKRIUJBKBHAF-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.20
Rot. Bonds4

About [3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone

[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone (PubChem CID 138004262) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is [3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone
PubChem CID138004262
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone
SMILESCc1nc(C)n(C2CN(C(=O)c3oc(COC(C)(C)C)nc3C)C2)n1
InChIInChI=1S/C17H25N5O3/c1-10-15(25-14(18-10)9-24-17(4,5)6)16(23)21-7-13(8-21)22-12(3)19-11(2)20-22/h13H,7-9H2,1-6H3
InChIKeyCZHKRIUJBKBHAF-UHFFFAOYSA-N
XLogP2.20
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2,2-dimethylpropylamino)-2-methylphenyl]-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 138994057
[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
CID 146084265
2-[(2-methylpropan-2-yl)oxymethyl]-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373124
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 95736860
(3-chlorophenyl)-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 138993897
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 95737072
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 166428649
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95737135
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 95736821
[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone
CID 95767253
2,3-dihydro-1H-inden-4-yl-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]methanone
CID 128524883
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 95737051

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone?
The IUPAC name of [3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone (CID 138004262) is [3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone.
What is the SMILES notation for [3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone?
The canonical SMILES for [3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone is Cc1nc(C)n(C2CN(C(=O)c3oc(COC(C)(C)C)nc3C)C2)n1.
What is the InChIKey of [3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone?
The InChIKey is CZHKRIUJBKBHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-10-15(25-14(18-10)9-24-17(4,5)6)16(23)21-7-13(8-21)22-12(3)19-11(2)20-22/h13H,7-9H2,1-6H3.
What are the key properties of [3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone?
[3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone has a molecular weight of 347.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethyl-1,2,4-triazol-1-yl)azetidin-1-yl]-[4-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazol-5-yl]methanone is sourced from PubChem (CID 138004262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).