7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H17F2N5OS — CID 2793491

IUPAC7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccc(F)c2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C20H17F2N5OS/c1-11-16(18(23)28)17(12-6-4-7-14(21)9-12)27-19(24-11)25-20(26-27)29-10-13-5-2-3-8-15(13)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26)
InChIKeyJFBOLSWTSWKGOR-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.62
Rot. Bonds5

About 7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2793491) has the molecular formula C20H17F2N5OS and a molecular weight of 413.45 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID2793491
Molecular FormulaC20H17F2N5OS
Molecular Weight413.45 g/mol
Exact Mass413.11
IUPAC Name7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccc(F)c2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C20H17F2N5OS/c1-11-16(18(23)28)17(12-6-4-7-14(21)9-12)27-19(24-11)25-20(26-27)29-10-13-5-2-3-8-15(13)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26)
InChIKeyJFBOLSWTSWKGOR-UHFFFAOYSA-N
XLogP3.62
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2793491) is 7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2cccc(F)c2)n2nc(SCc3ccccc3F)nc2N1.
What is the InChIKey of 7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JFBOLSWTSWKGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5OS/c1-11-16(18(23)28)17(12-6-4-7-14(21)9-12)27-19(24-11)25-20(26-27)29-10-13-5-2-3-8-15(13)22/h2-9,17H,10H2,1H3,(H2,23,28)(H,24,25,26).
What are the key properties of 7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2793491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).