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

C21H19N5O3S — CID 137090931

IUPAC4-(2-benzylsulfanyl-6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCC1=C(C(N)=O)C(c2ccc(C(=O)O)cc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C21H19N5O3S/c1-12-16(18(22)27)17(14-7-9-15(10-8-14)19(28)29)26-20(23-12)24-21(25-26)30-11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,22,27)(H,28,29)(H,23,24,25)
InChIKeyGZINRJOEIYRNRY-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.04
Rot. Bonds6

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

4-(2-benzylsulfanyl-6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid (PubChem CID 137090931) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-(2-benzylsulfanyl-6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-benzylsulfanyl-6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
PubChem CID137090931
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name4-(2-benzylsulfanyl-6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
SMILESCC1=C(C(N)=O)C(c2ccc(C(=O)O)cc2)n2nc(SCc3ccccc3)nc2N1
InChIInChI=1S/C21H19N5O3S/c1-12-16(18(22)27)17(14-7-9-15(10-8-14)19(28)29)26-20(23-12)24-21(25-26)30-11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,22,27)(H,28,29)(H,23,24,25)
InChIKeyGZINRJOEIYRNRY-UHFFFAOYSA-N
XLogP3.04
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanyl-6-carbamoyl-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-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid (CID 137090931) is 4-(2-benzylsulfanyl-6-carbamoyl-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-carbamoyl-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-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid is CC1=C(C(N)=O)C(c2ccc(C(=O)O)cc2)n2nc(SCc3ccccc3)nc2N1.
What is the InChIKey of 4-(2-benzylsulfanyl-6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
The InChIKey is GZINRJOEIYRNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-12-16(18(22)27)17(14-7-9-15(10-8-14)19(28)29)26-20(23-12)24-21(25-26)30-11-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H2,22,27)(H,28,29)(H,23,24,25).
What are the key properties of 4-(2-benzylsulfanyl-6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid?
4-(2-benzylsulfanyl-6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid has a molecular weight of 421.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanyl-6-carbamoyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid is sourced from PubChem (CID 137090931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).