4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde

C10H9ClN6O — CID 66367757

IUPAC4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1N1CCn2cnnc2C1
InChIInChI=1S/C10H9ClN6O/c11-9-7(4-18)10(13-5-12-9)16-1-2-17-6-14-15-8(17)3-16/h4-6H,1-3H2
InChIKeyWTFOQWONLYJJPB-UHFFFAOYSA-N
MW264.68 g/mol
LogP0.55
Rot. Bonds2

About 4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde

4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde (PubChem CID 66367757) has the molecular formula C10H9ClN6O and a molecular weight of 264.68 g/mol. Its IUPAC name is 4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde
PubChem CID66367757
Molecular FormulaC10H9ClN6O
Molecular Weight264.68 g/mol
Exact Mass264.05
IUPAC Name4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1N1CCn2cnnc2C1
InChIInChI=1S/C10H9ClN6O/c11-9-7(4-18)10(13-5-12-9)16-1-2-17-6-14-15-8(17)3-16/h4-6H,1-3H2
InChIKeyWTFOQWONLYJJPB-UHFFFAOYSA-N
XLogP0.55
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.68
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde (CID 66367757) is 4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1N1CCn2cnnc2C1.
What is the InChIKey of 4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde?
The InChIKey is WTFOQWONLYJJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN6O/c11-9-7(4-18)10(13-5-12-9)16-1-2-17-6-14-15-8(17)3-16/h4-6H,1-3H2.
What are the key properties of 4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde?
4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde has a molecular weight of 264.68 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66367757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).