2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid

C16H14ClFN4O2S — CID 4130363

IUPAC2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCc1nc2nc(SCC(=O)O)nn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C16H14ClFN4O2S/c1-8-10(6-11-12(17)4-3-5-13(11)18)9(2)22-15(19-8)20-16(21-22)25-7-14(23)24/h3-5H,6-7H2,1-2H3,(H,23,24)
InChIKeySZLSSERAGMGYBN-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.30
Rot. Bonds5

About 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid

2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid (PubChem CID 4130363) has the molecular formula C16H14ClFN4O2S and a molecular weight of 380.83 g/mol. Its IUPAC name is 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid
PubChem CID4130363
Molecular FormulaC16H14ClFN4O2S
Molecular Weight380.83 g/mol
Exact Mass380.05
IUPAC Name2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCc1nc2nc(SCC(=O)O)nn2c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C16H14ClFN4O2S/c1-8-10(6-11-12(17)4-3-5-13(11)18)9(2)22-15(19-8)20-16(21-22)25-7-14(23)24/h3-5H,6-7H2,1-2H3,(H,23,24)
InChIKeySZLSSERAGMGYBN-UHFFFAOYSA-N
XLogP3.30
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

{[5,7-Dimethyl-6-(3-methylbenzyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thio}acetic acid
CID 4079002
6-(2-Chloro-6-fluorobenzyl)-5,7-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)thio][1,2,4]triazolo[1,5-a]pyrimidine
CID 3241050
2-({6-[(2-Chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-(4-methylcyclohexyl)acetamide
CID 3622435
2-({6-[(2-Chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 3622764
N-Butyl-2-({6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)acetamide
CID 4576817
2-({6-[(2-Chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-(2-phenylethyl)acetamide
CID 4576945
{[6-(2-Chlorobenzyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]thio}acetic acid
CID 4640839
N-Benzyl-2-({6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-methylacetamide
CID 15987936
2-({6-[(2-Chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[3-(diethylamino)propyl]acetamide
CID 15987940
2-[(2-Chloro-4-fluorophenyl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 757601
2-[(2-Chloro-6-fluorobenzyl)sulfanyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 757615
2-({6-Benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[(2-chlorophenyl)methyl]acetamide
CID 15987951

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid (CID 4130363) is 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid is Cc1nc2nc(SCC(=O)O)nn2c(C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid?
The InChIKey is SZLSSERAGMGYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S/c1-8-10(6-11-12(17)4-3-5-13(11)18)9(2)22-15(19-8)20-16(21-22)25-7-14(23)24/h3-5H,6-7H2,1-2H3,(H,23,24).
What are the key properties of 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid?
2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid has a molecular weight of 380.83 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chloro-6-fluorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4130363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).