ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H23FN4O2S — CID 136878319

IUPACethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H23FN4O2S/c1-4-30-21(29)19-15(3)25-22-26-23(31-13-17-7-5-6-8-18(17)24)27-28(22)20(19)16-11-9-14(2)10-12-16/h5-12,20H,4,13H2,1-3H3,(H,25,26,27)/t20-/m1/s1
InChIKeyCJMNUPLPRHZCPN-HXUWFJFHSA-N
MW438.53 g/mol
LogP4.87
Rot. Bonds6

About ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136878319) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136878319
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Nameethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C23H23FN4O2S/c1-4-30-21(29)19-15(3)25-22-26-23(31-13-17-7-5-6-8-18(17)24)27-28(22)20(19)16-11-9-14(2)10-12-16/h5-12,20H,4,13H2,1-3H3,(H,25,26,27)/t20-/m1/s1
InChIKeyCJMNUPLPRHZCPN-HXUWFJFHSA-N
XLogP4.87
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572511
ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-methoxycarbonylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792339
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4604446
ethyl 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572998
ethyl 7-(4-methoxyphenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572519
butyl 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hexoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792501
ethyl (7R)-7-(4-fluorophenyl)-5-methyl-2-[(4-phenylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136824338
(7S)-7-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136711336
7-(4-bromophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2793490
ethyl (7R)-2-[(2-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1405327
propyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792422
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663221

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136878319) is ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is CJMNUPLPRHZCPN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-4-30-21(29)19-15(3)25-22-26-23(31-13-17-7-5-6-8-18(17)24)27-28(22)20(19)16-11-9-14(2)10-12-16/h5-12,20H,4,13H2,1-3H3,(H,25,26,27)/t20-/m1/s1.
What are the key properties of ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136878319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).