2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

C20H24ClFN4O — CID 76684792

IUPAC2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)c1cc(C(C)C)n2nc(CCCOc3ccc(Cl)c(F)c3)nc2n1
InChIInChI=1S/C20H24ClFN4O/c1-12(2)17-11-18(13(3)4)26-20(23-17)24-19(25-26)6-5-9-27-14-7-8-15(21)16(22)10-14/h7-8,10-13H,5-6,9H2,1-4H3
InChIKeyMRVFGUFEKKTPSV-UHFFFAOYSA-N
MW390.89 g/mol
LogP5.18
Rot. Bonds7

About 2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 76684792) has the molecular formula C20H24ClFN4O and a molecular weight of 390.89 g/mol. Its IUPAC name is 2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID76684792
Molecular FormulaC20H24ClFN4O
Molecular Weight390.89 g/mol
Exact Mass390.16
IUPAC Name2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCC(C)c1cc(C(C)C)n2nc(CCCOc3ccc(Cl)c(F)c3)nc2n1
InChIInChI=1S/C20H24ClFN4O/c1-12(2)17-11-18(13(3)4)26-20(23-17)24-19(25-26)6-5-9-27-14-7-8-15(21)16(22)10-14/h7-8,10-13H,5-6,9H2,1-4H3
InChIKeyMRVFGUFEKKTPSV-UHFFFAOYSA-N
XLogP5.18
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.89
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 76684792) is 2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is CC(C)c1cc(C(C)C)n2nc(CCCOc3ccc(Cl)c(F)c3)nc2n1.
What is the InChIKey of 2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is MRVFGUFEKKTPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O/c1-12(2)17-11-18(13(3)4)26-20(23-17)24-19(25-26)6-5-9-27-14-7-8-15(21)16(22)10-14/h7-8,10-13H,5-6,9H2,1-4H3.
What are the key properties of 2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 390.89 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-3-fluorophenoxy)propyl]-5,7-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 76684792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).