5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde

C8H10N4O — CID 136801026

IUPAC5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde
SMILESCC1=C(C=O)C(C)n2ncnc2N1
InChIInChI=1S/C8H10N4O/c1-5-7(3-13)6(2)12-8(11-5)9-4-10-12/h3-4,6H,1-2H3,(H,9,10,11)
InChIKeyDBYVMSTVSNTPQW-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.74
Rot. Bonds1

About 5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde

5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde (PubChem CID 136801026) has the molecular formula C8H10N4O and a molecular weight of 178.19 g/mol. Its IUPAC name is 5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde
PubChem CID136801026
Molecular FormulaC8H10N4O
Molecular Weight178.19 g/mol
Exact Mass178.09
IUPAC Name5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde
SMILESCC1=C(C=O)C(C)n2ncnc2N1
InChIInChI=1S/C8H10N4O/c1-5-7(3-13)6(2)12-8(11-5)9-4-10-12/h3-4,6H,1-2H3,(H,9,10,11)
InChIKeyDBYVMSTVSNTPQW-UHFFFAOYSA-N
XLogP0.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135646452
(7R)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135933013
7-methyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 139320687
methyl (7R)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135910796
ethyl (7R)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 693432
1-[(7R)-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 733000
7-(5-bromofuran-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805586
5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656891
(7S)-5-methyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 696252
methyl 5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5214992
(7R)-N-(4-chlorophenyl)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135783694
5-methyl-N-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4602449

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde?
The IUPAC name of 5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde (CID 136801026) is 5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde?
The canonical SMILES for 5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde is CC1=C(C=O)C(C)n2ncnc2N1.
What is the InChIKey of 5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde?
The InChIKey is DBYVMSTVSNTPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O/c1-5-7(3-13)6(2)12-8(11-5)9-4-10-12/h3-4,6H,1-2H3,(H,9,10,11).
What are the key properties of 5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde?
5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde has a molecular weight of 178.19 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 136801026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).