7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine

C14H13IN4O — CID 149443711

IUPAC7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine
SMILESCC(C)(I)c1cc2ncnc(Oc3ccccc3)n2n1
InChIInChI=1S/C14H13IN4O/c1-14(2,15)11-8-12-16-9-17-13(19(12)18-11)20-10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyYWGMKLSOHZAEJD-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.59
Rot. Bonds3

About 7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine

7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine (PubChem CID 149443711) has the molecular formula C14H13IN4O and a molecular weight of 380.19 g/mol. Its IUPAC name is 7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine.

Molecular Properties

Compound Name7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine
PubChem CID149443711
Molecular FormulaC14H13IN4O
Molecular Weight380.19 g/mol
Exact Mass380.01
IUPAC Name7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine
SMILESCC(C)(I)c1cc2ncnc(Oc3ccccc3)n2n1
InChIInChI=1S/C14H13IN4O/c1-14(2,15)11-8-12-16-9-17-13(19(12)18-11)20-10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyYWGMKLSOHZAEJD-UHFFFAOYSA-N
XLogP3.59
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine?
The IUPAC name of 7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine (CID 149443711) is 7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine.
What is the SMILES notation for 7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine?
The canonical SMILES for 7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine is CC(C)(I)c1cc2ncnc(Oc3ccccc3)n2n1.
What is the InChIKey of 7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine?
The InChIKey is YWGMKLSOHZAEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN4O/c1-14(2,15)11-8-12-16-9-17-13(19(12)18-11)20-10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of 7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine?
7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine has a molecular weight of 380.19 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-iodopropan-2-yl)-4-phenoxypyrazolo[1,5-a][1,3,5]triazine is sourced from PubChem (CID 149443711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).