6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine

C16H14N6O — CID 121499082

IUPAC6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1ccc(-c2cnc3nnc(C)n3c2)c(-n2cccn2)c1
InChIInChI=1S/C16H14N6O/c1-11-19-20-16-17-9-12(10-21(11)16)14-5-4-13(23-2)8-15(14)22-7-3-6-18-22/h3-10H,1-2H3
InChIKeyBTTWKLSEWRLREY-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.29
Rot. Bonds3

About 6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine

6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 121499082) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID121499082
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCOc1ccc(-c2cnc3nnc(C)n3c2)c(-n2cccn2)c1
InChIInChI=1S/C16H14N6O/c1-11-19-20-16-17-9-12(10-21(11)16)14-5-4-13(23-2)8-15(14)22-7-3-6-18-22/h3-10H,1-2H3
InChIKeyBTTWKLSEWRLREY-UHFFFAOYSA-N
XLogP2.29
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 121499082) is 6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine is COc1ccc(-c2cnc3nnc(C)n3c2)c(-n2cccn2)c1.
What is the InChIKey of 6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is BTTWKLSEWRLREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c1-11-19-20-16-17-9-12(10-21(11)16)14-5-4-13(23-2)8-15(14)22-7-3-6-18-22/h3-10H,1-2H3.
What are the key properties of 6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine?
6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 306.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-2-pyrazol-1-ylphenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 121499082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).