7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

C12H13FN4 — CID 136709412

IUPAC7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2CCNc3ncnn32)cc1F
InChIInChI=1S/C12H13FN4/c1-8-2-3-9(6-10(8)13)11-4-5-14-12-15-7-16-17(11)12/h2-3,6-7,11H,4-5H2,1H3,(H,14,15,16)
InChIKeySNYNOZZAMHLBEQ-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.13
Rot. Bonds1

About 7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine

7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136709412) has the molecular formula C12H13FN4 and a molecular weight of 232.26 g/mol. Its IUPAC name is 7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136709412
Molecular FormulaC12H13FN4
Molecular Weight232.26 g/mol
Exact Mass232.11
IUPAC Name7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ccc(C2CCNc3ncnn32)cc1F
InChIInChI=1S/C12H13FN4/c1-8-2-3-9(6-10(8)13)11-4-5-14-12-15-7-16-17(11)12/h2-3,6-7,11H,4-5H2,1H3,(H,14,15,16)
InChIKeySNYNOZZAMHLBEQ-UHFFFAOYSA-N
XLogP2.13
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136709412) is 7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ccc(C2CCNc3ncnn32)cc1F.
What is the InChIKey of 7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SNYNOZZAMHLBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4/c1-8-2-3-9(6-10(8)13)11-4-5-14-12-15-7-16-17(11)12/h2-3,6-7,11H,4-5H2,1H3,(H,14,15,16).
What are the key properties of 7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 232.26 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136709412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).