7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C12H11ClN4 — CID 2921619

IUPAC7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC1=CC(c2ccc(Cl)cc2)n2ncnc2N1
InChIInChI=1S/C12H11ClN4/c1-8-6-11(9-2-4-10(13)5-3-9)17-12(16-8)14-7-15-17/h2-7,11H,1H3,(H,14,15,16)
InChIKeySDQJZUIWKMSUCS-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.85
Rot. Bonds1

About 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 2921619) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID2921619
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC1=CC(c2ccc(Cl)cc2)n2ncnc2N1
InChIInChI=1S/C12H11ClN4/c1-8-6-11(9-2-4-10(13)5-3-9)17-12(16-8)14-7-15-17/h2-7,11H,1H3,(H,14,15,16)
InChIKeySDQJZUIWKMSUCS-UHFFFAOYSA-N
XLogP2.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 2921619) is 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is CC1=CC(c2ccc(Cl)cc2)n2ncnc2N1.
What is the InChIKey of 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SDQJZUIWKMSUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c1-8-6-11(9-2-4-10(13)5-3-9)17-12(16-8)14-7-15-17/h2-7,11H,1H3,(H,14,15,16).
What are the key properties of 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 246.70 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2921619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).