3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol

C20H18ClFN4O — CID 3508764

IUPAC3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESOCCCc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccc(F)cc1)N2
InChIInChI=1S/C20H18ClFN4O/c21-16-5-2-1-4-15(16)18-12-17(13-7-9-14(22)10-8-13)23-20-24-19(6-3-11-27)25-26(18)20/h1-2,4-5,7-10,12,18,27H,3,6,11H2,(H,23,24,25)
InChIKeyCKOFKMAZXOMNFP-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.05
Rot. Bonds5

About 3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol

3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (PubChem CID 3508764) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
PubChem CID3508764
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol
SMILESOCCCc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccc(F)cc1)N2
InChIInChI=1S/C20H18ClFN4O/c21-16-5-2-1-4-15(16)18-12-17(13-7-9-14(22)10-8-13)23-20-24-19(6-3-11-27)25-26(18)20/h1-2,4-5,7-10,12,18,27H,3,6,11H2,(H,23,24,25)
InChIKeyCKOFKMAZXOMNFP-UHFFFAOYSA-N
XLogP4.05
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The IUPAC name of 3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol (CID 3508764) is 3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is OCCCc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccc(F)cc1)N2.
What is the InChIKey of 3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
The InChIKey is CKOFKMAZXOMNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c21-16-5-2-1-4-15(16)18-12-17(13-7-9-14(22)10-8-13)23-20-24-19(6-3-11-27)25-26(18)20/h1-2,4-5,7-10,12,18,27H,3,6,11H2,(H,23,24,25).
What are the key properties of 3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol?
3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol has a molecular weight of 384.84 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propan-1-ol is sourced from PubChem (CID 3508764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).