4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid

C22H20N4O4S — CID 135792851

IUPAC4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20N4O4S/c1-13-17(20(29)30-2)18(15-8-10-16(11-9-15)19(27)28)26-21(23-13)24-22(25-26)31-12-14-6-4-3-5-7-14/h3-11,18H,12H2,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyYVIPZBCABMJFRY-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.73
Rot. Bonds6

About 4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid

4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid (PubChem CID 135792851) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
PubChem CID135792851
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20N4O4S/c1-13-17(20(29)30-2)18(15-8-10-16(11-9-15)19(27)28)26-21(23-13)24-22(25-26)31-12-14-6-4-3-5-7-14/h3-11,18H,12H2,1-2H3,(H,27,28)(H,23,24,25)
InChIKeyYVIPZBCABMJFRY-UHFFFAOYSA-N
XLogP3.73
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-benzylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827370
methyl 2-benzylsulfanyl-5-methyl-7-(3-phenoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135793849
methyl 2-benzylsulfanyl-5-methyl-7-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792875
methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135793322
4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 136720290
2-benzylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5091058
4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 136774229
(7S)-2-benzylsulfanyl-7-(4-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136762442
(7S)-2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883158
(7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726466
2-benzylsulfanyl-7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3503944
2-benzylsulfanyl-7-(4-bromophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135610657

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The IUPAC name of 4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid (CID 135792851) is 4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid.
What is the SMILES notation for 4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The canonical SMILES for 4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid is COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The InChIKey is YVIPZBCABMJFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-17(20(29)30-2)18(15-8-10-16(11-9-15)19(27)28)26-21(23-13)24-22(25-26)31-12-14-6-4-3-5-7-14/h3-11,18H,12H2,1-2H3,(H,27,28)(H,23,24,25).
What are the key properties of 4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid has a molecular weight of 436.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid is sourced from PubChem (CID 135792851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).