(5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde

C13H11ClFIN4O2 — CID 174495353

IUPAC(5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1O[C@@H](Cn2cc(Cl)nn2)CN1c1ccc(I)c(F)c1
InChIInChI=1S/C13H11ClFIN4O2/c14-12-6-19(18-17-12)4-9-5-20(13(7-21)22-9)8-1-2-11(16)10(15)3-8/h1-3,6-7,9,13H,4-5H2/t9-,13?/m0/s1
InChIKeyMJXBKJFGBBQEKJ-LLTODGECSA-N
MW436.61 g/mol
LogP2.11
Rot. Bonds4

About (5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde

(5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174495353) has the molecular formula C13H11ClFIN4O2 and a molecular weight of 436.61 g/mol. Its IUPAC name is (5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name(5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde
PubChem CID174495353
Molecular FormulaC13H11ClFIN4O2
Molecular Weight436.61 g/mol
Exact Mass435.96
IUPAC Name(5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1O[C@@H](Cn2cc(Cl)nn2)CN1c1ccc(I)c(F)c1
InChIInChI=1S/C13H11ClFIN4O2/c14-12-6-19(18-17-12)4-9-5-20(13(7-21)22-9)8-1-2-11(16)10(15)3-8/h1-3,6-7,9,13H,4-5H2/t9-,13?/m0/s1
InChIKeyMJXBKJFGBBQEKJ-LLTODGECSA-N
XLogP2.11
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.61
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of (5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde (CID 174495353) is (5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for (5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for (5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde is O=CC1O[C@@H](Cn2cc(Cl)nn2)CN1c1ccc(I)c(F)c1.
What is the InChIKey of (5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is MJXBKJFGBBQEKJ-LLTODGECSA-N. The full InChI is InChI=1S/C13H11ClFIN4O2/c14-12-6-19(18-17-12)4-9-5-20(13(7-21)22-9)8-1-2-11(16)10(15)3-8/h1-3,6-7,9,13H,4-5H2/t9-,13?/m0/s1.
What are the key properties of (5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde?
(5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 436.61 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-chlorotriazol-1-yl)methyl]-3-(3-fluoro-4-iodophenyl)-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174495353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).