1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine

C14H13N5O — CID 138809818

IUPAC1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
SMILESCC(c1nnc2n1-c1ccccc1OC2)n1cccn1
InChIInChI=1S/C14H13N5O/c1-10(18-8-4-7-15-18)14-17-16-13-9-20-12-6-3-2-5-11(12)19(13)14/h2-8,10H,9H2,1H3
InChIKeyNDOZNYLUCPNZIM-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.97
Rot. Bonds2

About 1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine

1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine (PubChem CID 138809818) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine.

Molecular Properties

Compound Name1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
PubChem CID138809818
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
SMILESCC(c1nnc2n1-c1ccccc1OC2)n1cccn1
InChIInChI=1S/C14H13N5O/c1-10(18-8-4-7-15-18)14-17-16-13-9-20-12-6-3-2-5-11(12)19(13)14/h2-8,10H,9H2,1H3
InChIKeyNDOZNYLUCPNZIM-UHFFFAOYSA-N
XLogP1.97
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The IUPAC name of 1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine (CID 138809818) is 1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine.
What is the SMILES notation for 1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The canonical SMILES for 1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine is CC(c1nnc2n1-c1ccccc1OC2)n1cccn1.
What is the InChIKey of 1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The InChIKey is NDOZNYLUCPNZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-10(18-8-4-7-15-18)14-17-16-13-9-20-12-6-3-2-5-11(12)19(13)14/h2-8,10H,9H2,1H3.
What are the key properties of 1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine has a molecular weight of 267.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine is sourced from PubChem (CID 138809818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).