6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde

C11H15N3O2 — CID 174521288

IUPAC6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde
SMILESCc1c(C(C)(C)O)cn2c1C(C=O)N=CN2
InChIInChI=1S/C11H15N3O2/c1-7-8(11(2,3)16)4-14-10(7)9(5-15)12-6-13-14/h4-6,9,16H,1-3H3,(H,12,13)
InChIKeyRZKTZNKBWZKLQB-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.85
Rot. Bonds2

About 6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde

6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde (PubChem CID 174521288) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde.

Molecular Properties

Compound Name6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde
PubChem CID174521288
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde
SMILESCc1c(C(C)(C)O)cn2c1C(C=O)N=CN2
InChIInChI=1S/C11H15N3O2/c1-7-8(11(2,3)16)4-14-10(7)9(5-15)12-6-13-14/h4-6,9,16H,1-3H3,(H,12,13)
InChIKeyRZKTZNKBWZKLQB-UHFFFAOYSA-N
XLogP0.85
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde?
The IUPAC name of 6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde (CID 174521288) is 6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde.
What is the SMILES notation for 6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde?
The canonical SMILES for 6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde is Cc1c(C(C)(C)O)cn2c1C(C=O)N=CN2.
What is the InChIKey of 6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde?
The InChIKey is RZKTZNKBWZKLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-7-8(11(2,3)16)4-14-10(7)9(5-15)12-6-13-14/h4-6,9,16H,1-3H3,(H,12,13).
What are the key properties of 6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde?
6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde has a molecular weight of 221.26 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropan-2-yl)-5-methyl-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-4-carbaldehyde is sourced from PubChem (CID 174521288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).