4-(1H-1,2,4-triazol-5-yl)-2H-oxazine

C6H6N4O — CID 142638093

IUPAC4-(1H-1,2,4-triazol-5-yl)-2H-oxazine
SMILESC1=CC(c2ncn[nH]2)=CNO1
InChIInChI=1S/C6H6N4O/c1-2-11-9-3-5(1)6-7-4-8-10-6/h1-4,9H,(H,7,8,10)
InChIKeyPFSHLYHNJLZKQW-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.19
Rot. Bonds1

About 4-(1H-1,2,4-triazol-5-yl)-2H-oxazine

4-(1H-1,2,4-triazol-5-yl)-2H-oxazine (PubChem CID 142638093) has the molecular formula C6H6N4O and a molecular weight of 150.14 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-yl)-2H-oxazine.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-yl)-2H-oxazine
PubChem CID142638093
Molecular FormulaC6H6N4O
Molecular Weight150.14 g/mol
Exact Mass150.05
IUPAC Name4-(1H-1,2,4-triazol-5-yl)-2H-oxazine
SMILESC1=CC(c2ncn[nH]2)=CNO1
InChIInChI=1S/C6H6N4O/c1-2-11-9-3-5(1)6-7-4-8-10-6/h1-4,9H,(H,7,8,10)
InChIKeyPFSHLYHNJLZKQW-UHFFFAOYSA-N
XLogP0.19
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-yl)-2H-oxazine?
The IUPAC name of 4-(1H-1,2,4-triazol-5-yl)-2H-oxazine (CID 142638093) is 4-(1H-1,2,4-triazol-5-yl)-2H-oxazine.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-yl)-2H-oxazine?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-yl)-2H-oxazine is C1=CC(c2ncn[nH]2)=CNO1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-yl)-2H-oxazine?
The InChIKey is PFSHLYHNJLZKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O/c1-2-11-9-3-5(1)6-7-4-8-10-6/h1-4,9H,(H,7,8,10).
What are the key properties of 4-(1H-1,2,4-triazol-5-yl)-2H-oxazine?
4-(1H-1,2,4-triazol-5-yl)-2H-oxazine has a molecular weight of 150.14 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-yl)-2H-oxazine is sourced from PubChem (CID 142638093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).