N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide

C22H15ClFN5O2 — CID 75638100

IUPACN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccco1
InChIInChI=1S/C22H15ClFN5O2/c23-15-7-3-13(4-8-15)17-12-18(14-5-9-16(24)10-6-14)29-22(25-17)27-21(28-29)26-20(30)19-2-1-11-31-19/h1-11,18H,12H2,(H,26,28,30)
InChIKeyTZQRSRYFFMBHRB-UHFFFAOYSA-N
MW435.85 g/mol
LogP5.03
Rot. Bonds4

About N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide

N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide (PubChem CID 75638100) has the molecular formula C22H15ClFN5O2 and a molecular weight of 435.85 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
PubChem CID75638100
Molecular FormulaC22H15ClFN5O2
Molecular Weight435.85 g/mol
Exact Mass435.09
IUPAC NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccco1
InChIInChI=1S/C22H15ClFN5O2/c23-15-7-3-13(4-8-15)17-12-18(14-5-9-16(24)10-6-14)29-22(25-17)27-21(28-29)26-20(30)19-2-1-11-31-19/h1-11,18H,12H2,(H,26,28,30)
InChIKeyTZQRSRYFFMBHRB-UHFFFAOYSA-N
XLogP5.03
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.85
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide (CID 75638100) is N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide is O=C(Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccco1.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide?
The InChIKey is TZQRSRYFFMBHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O2/c23-15-7-3-13(4-8-15)17-12-18(14-5-9-16(24)10-6-14)29-22(25-17)27-21(28-29)26-20(30)19-2-1-11-31-19/h1-11,18H,12H2,(H,26,28,30).
What are the key properties of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide?
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide has a molecular weight of 435.85 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]furan-2-carboxamide is sourced from PubChem (CID 75638100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).