2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C24H20FN5O2S — CID 135793385

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccco2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C24H20FN5O2S/c1-15-20(22(31)27-17-9-3-2-4-10-17)21(19-12-7-13-32-19)30-23(26-15)28-24(29-30)33-14-16-8-5-6-11-18(16)25/h2-13,21H,14H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyHQFLDJCPLLJFDX-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.23
Rot. Bonds6

About 2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793385) has the molecular formula C24H20FN5O2S and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135793385
Molecular FormulaC24H20FN5O2S
Molecular Weight461.52 g/mol
Exact Mass461.13
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)C(c2ccco2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C24H20FN5O2S/c1-15-20(22(31)27-17-9-3-2-4-10-17)21(19-12-7-13-32-19)30-23(26-15)28-24(29-30)33-14-16-8-5-6-11-18(16)25/h2-13,21H,14H2,1H3,(H,27,31)(H,26,28,29)
InChIKeyHQFLDJCPLLJFDX-UHFFFAOYSA-N
XLogP5.23
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793385) is 2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)n2nc(SCc3ccccc3F)nc2N1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HQFLDJCPLLJFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O2S/c1-15-20(22(31)27-17-9-3-2-4-10-17)21(19-12-7-13-32-19)30-23(26-15)28-24(29-30)33-14-16-8-5-6-11-18(16)25/h2-13,21H,14H2,1H3,(H,27,31)(H,26,28,29).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-yl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).