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

C21H20FN5O2S — CID 2947649

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(SCc3ccccc3F)nn21
InChIInChI=1S/C21H20FN5O2S/c1-12-17(19(23)28)18(14-8-4-6-10-16(14)29-2)27-20(24-12)25-21(26-27)30-11-13-7-3-5-9-15(13)22/h3-10,18H,11H2,1-2H3,(H2,23,28)(H,24,25,26)
InChIKeyVOTHHNIKWHWNNG-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.49
Rot. Bonds6

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

2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2947649) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID2947649
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(SCc3ccccc3F)nn21
InChIInChI=1S/C21H20FN5O2S/c1-12-17(19(23)28)18(14-8-4-6-10-16(14)29-2)27-20(24-12)25-21(26-27)30-11-13-7-3-5-9-15(13)22/h3-10,18H,11H2,1-2H3,(H2,23,28)(H,24,25,26)
InChIKeyVOTHHNIKWHWNNG-UHFFFAOYSA-N
XLogP3.49
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2947649) is 2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1C1C(C(N)=O)=C(C)Nc2nc(SCc3ccccc3F)nn21.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VOTHHNIKWHWNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-12-17(19(23)28)18(14-8-4-6-10-16(14)29-2)27-20(24-12)25-21(26-27)30-11-13-7-3-5-9-15(13)22/h3-10,18H,11H2,1-2H3,(H2,23,28)(H,24,25,26).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-fluorophenyl)methylsulfanyl]-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 3.49, 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-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2947649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).