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

C19H19FN4 — CID 3386076

IUPAC5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1ccc(C2CC(c3cccc(F)c3)n3ncnc3N2)cc1
InChIInChI=1S/C19H19FN4/c1-2-13-6-8-14(9-7-13)17-11-18(15-4-3-5-16(20)10-15)24-19(23-17)21-12-22-24/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)
InChIKeySCHRHKMOCCHMEE-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.13
Rot. Bonds3

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

5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3386076) has the molecular formula C19H19FN4 and a molecular weight of 322.39 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3386076
Molecular FormulaC19H19FN4
Molecular Weight322.39 g/mol
Exact Mass322.16
IUPAC Name5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCc1ccc(C2CC(c3cccc(F)c3)n3ncnc3N2)cc1
InChIInChI=1S/C19H19FN4/c1-2-13-6-8-14(9-7-13)17-11-18(15-4-3-5-16(20)10-15)24-19(23-17)21-12-22-24/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23)
InChIKeySCHRHKMOCCHMEE-UHFFFAOYSA-N
XLogP4.13
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3386076) is 5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is CCc1ccc(C2CC(c3cccc(F)c3)n3ncnc3N2)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SCHRHKMOCCHMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4/c1-2-13-6-8-14(9-7-13)17-11-18(15-4-3-5-16(20)10-15)24-19(23-17)21-12-22-24/h3-10,12,17-18H,2,11H2,1H3,(H,21,22,23).
What are the key properties of 5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 322.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-7-(3-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3386076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).