5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one

C6H6N4O2 — CID 141162889

IUPAC5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one
SMILESO=c1[nH]cc(Cn2ccnn2)o1
InChIInChI=1S/C6H6N4O2/c11-6-7-3-5(12-6)4-10-2-1-8-9-10/h1-3H,4H2,(H,7,11)
InChIKeyBTFXTVKVYHNQIG-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.39
Rot. Bonds2

About 5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one

5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one (PubChem CID 141162889) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one
PubChem CID141162889
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one
SMILESO=c1[nH]cc(Cn2ccnn2)o1
InChIInChI=1S/C6H6N4O2/c11-6-7-3-5(12-6)4-10-2-1-8-9-10/h1-3H,4H2,(H,7,11)
InChIKeyBTFXTVKVYHNQIG-UHFFFAOYSA-N
XLogP-0.39
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Triazol-1-yl)-1,3-oxazolidin-2-one
CID 142674296
[(2R)-1-(triazol-1-yl)propan-2-yl] N-methylcarbamate
CID 175358391

Frequently Asked Questions

What is the IUPAC name of 5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one?
The IUPAC name of 5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one (CID 141162889) is 5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one.
What is the SMILES notation for 5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one?
The canonical SMILES for 5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one is O=c1[nH]cc(Cn2ccnn2)o1.
What is the InChIKey of 5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one?
The InChIKey is BTFXTVKVYHNQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c11-6-7-3-5(12-6)4-10-2-1-8-9-10/h1-3H,4H2,(H,7,11).
What are the key properties of 5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one?
5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one has a molecular weight of 166.14 g/mol, XLogP of -0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(triazol-1-ylmethyl)-3H-1,3-oxazol-2-one is sourced from PubChem (CID 141162889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).