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

C22H22FN5OS — CID 135510958

IUPACN-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1nc2n(n1)C(c1cccc(F)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
InChIInChI=1S/C22H22FN5OS/c1-12-8-9-17(13(2)10-12)25-20(29)18-14(3)24-21-26-22(30-4)27-28(21)19(18)15-6-5-7-16(23)11-15/h5-11,19H,1-4H3,(H,25,29)(H,24,26,27)
InChIKeyPMXNTFQMLBSKMR-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.68
Rot. Bonds4

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

N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135510958) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135510958
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC NameN-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCSc1nc2n(n1)C(c1cccc(F)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
InChIInChI=1S/C22H22FN5OS/c1-12-8-9-17(13(2)10-12)25-20(29)18-14(3)24-21-26-22(30-4)27-28(21)19(18)15-6-5-7-16(23)11-15/h5-11,19H,1-4H3,(H,25,29)(H,24,26,27)
InChIKeyPMXNTFQMLBSKMR-UHFFFAOYSA-N
XLogP4.68
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135510958) is N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CSc1nc2n(n1)C(c1cccc(F)c1)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2.
What is the InChIKey of N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is PMXNTFQMLBSKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-12-8-9-17(13(2)10-12)25-20(29)18-14(3)24-21-26-22(30-4)27-28(21)19(18)15-6-5-7-16(23)11-15/h5-11,19H,1-4H3,(H,25,29)(H,24,26,27).
What are the key properties of N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135510958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).