3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C17H17N5O2 — CID 20616660

IUPAC3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C1(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2C)CC1
InChIInChI=1S/C17H17N5O2/c1-12-9-13(3-4-15(12)17(18-2)5-6-17)22-11-14(24-16(22)23)10-21-8-7-19-20-21/h3-4,7-9,14H,5-6,10-11H2,1H3
InChIKeyJYMZHTCWXCPJSG-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.52
Rot. Bonds4

About 3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 20616660) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID20616660
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILES[C-]#[N+]C1(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2C)CC1
InChIInChI=1S/C17H17N5O2/c1-12-9-13(3-4-15(12)17(18-2)5-6-17)22-11-14(24-16(22)23)10-21-8-7-19-20-21/h3-4,7-9,14H,5-6,10-11H2,1H3
InChIKeyJYMZHTCWXCPJSG-UHFFFAOYSA-N
XLogP2.52
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59120534
(5R)-3-(3-methyl-1,2-benzoxazol-6-yl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 24737782
(5R)-3-[4-[(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 58748987
(5R)-3-(1-methylindazol-5-yl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 24738079
(5R)-3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626595
3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 154456896
(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10179280
[[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-methylsulfanylmethylidene]azanium
CID 59988988
(5R)-3-[4-[6-[(1S,5R)-6-isocyano-3-azabicyclo[3.1.0]hexan-6-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 59853943
(5R)-3-[3-fluoro-4-(2-oxo-2λ4-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126484471
3-(4-pyridin-3-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 69242871
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
CID 69364107

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 20616660) is 3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is [C-]#[N+]C1(c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2C)CC1.
What is the InChIKey of 3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is JYMZHTCWXCPJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12-9-13(3-4-15(12)17(18-2)5-6-17)22-11-14(24-16(22)23)10-21-8-7-19-20-21/h3-4,7-9,14H,5-6,10-11H2,1H3.
What are the key properties of 3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 323.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-isocyanocyclopropyl)-3-methylphenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 20616660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).