1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine

C14H13N5O — CID 138810152

IUPAC1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
SMILESCc1cc(-c2nnc3n2-c2ccccc2OC3)n(C)n1
InChIInChI=1S/C14H13N5O/c1-9-7-11(18(2)17-9)14-16-15-13-8-20-12-6-4-3-5-10(12)19(13)14/h3-7H,8H2,1-2H3
InChIKeyXAYVIIUDZBSSML-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.87
Rot. Bonds1

About 1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine

1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine (PubChem CID 138810152) has the molecular formula C14H13N5O and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
PubChem CID138810152
Molecular FormulaC14H13N5O
Molecular Weight267.29 g/mol
Exact Mass267.11
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
SMILESCc1cc(-c2nnc3n2-c2ccccc2OC3)n(C)n1
InChIInChI=1S/C14H13N5O/c1-9-7-11(18(2)17-9)14-16-15-13-8-20-12-6-4-3-5-10(12)19(13)14/h3-7H,8H2,1-2H3
InChIKeyXAYVIIUDZBSSML-UHFFFAOYSA-N
XLogP1.87
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-ethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
CID 138806888
1-propyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
CID 24847216
1-(1-pyrazol-1-ylethyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
CID 138809818
1-(3-methyl-1,2-oxazol-5-yl)-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 138383072
2-(2,5-dimethylpyrazol-3-yl)benzaldehyde
CID 168510082
4H-tetrazolo[5,1-c][1,4]benzoxazine
CID 14900504
7-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163316819
1-piperidin-3-yl-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine;hydrochloride
CID 154924166
5-(furan-2-yl)-1,3-dimethylpyrazole
CID 59635617
4H-imidazo[2,1-c][1,4]benzoxazine-1-carboxylic acid
CID 12909287
1-methyl-4,10-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazepine
CID 164690562
ethyl 3-oxo-5H-pyrimido[2,1-c][1,4]benzoxazine-1-carboxylate
CID 86737528

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine (CID 138810152) is 1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine is Cc1cc(-c2nnc3n2-c2ccccc2OC3)n(C)n1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
The InChIKey is XAYVIIUDZBSSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O/c1-9-7-11(18(2)17-9)14-16-15-13-8-20-12-6-4-3-5-10(12)19(13)14/h3-7H,8H2,1-2H3.
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine?
1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine has a molecular weight of 267.29 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine is sourced from PubChem (CID 138810152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).