2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde

C9H10N4O — CID 82404041

IUPAC2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde
SMILESCC(C)c1nc2ncc(C=O)cn2n1
InChIInChI=1S/C9H10N4O/c1-6(2)8-11-9-10-3-7(5-14)4-13(9)12-8/h3-6H,1-2H3
InChIKeyVJTDDOLENVRXEH-UHFFFAOYSA-N
MW190.21 g/mol
LogP1.06
Rot. Bonds2

About 2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde

2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde (PubChem CID 82404041) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is 2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde
PubChem CID82404041
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC Name2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde
SMILESCC(C)c1nc2ncc(C=O)cn2n1
InChIInChI=1S/C9H10N4O/c1-6(2)8-11-9-10-3-7(5-14)4-13(9)12-8/h3-6H,1-2H3
InChIKeyVJTDDOLENVRXEH-UHFFFAOYSA-N
XLogP1.06
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
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 2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde?
The IUPAC name of 2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde (CID 82404041) is 2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde?
The canonical SMILES for 2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde is CC(C)c1nc2ncc(C=O)cn2n1.
What is the InChIKey of 2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde?
The InChIKey is VJTDDOLENVRXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c1-6(2)8-11-9-10-3-7(5-14)4-13(9)12-8/h3-6H,1-2H3.
What are the key properties of 2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde?
2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde has a molecular weight of 190.21 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 82404041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).