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

C16H15ClN4O2S — CID 4640839

IUPAC2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCc1nc2nc(SCC(=O)O)nn2c(C)c1Cc1ccccc1Cl
InChIInChI=1S/C16H15ClN4O2S/c1-9-12(7-11-5-3-4-6-13(11)17)10(2)21-15(18-9)19-16(20-21)24-8-14(22)23/h3-6H,7-8H2,1-2H3,(H,22,23)
InChIKeyMCVDGIKKKDIGHP-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.16
Rot. Bonds5

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

2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid (PubChem CID 4640839) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid
PubChem CID4640839
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid
SMILESCc1nc2nc(SCC(=O)O)nn2c(C)c1Cc1ccccc1Cl
InChIInChI=1S/C16H15ClN4O2S/c1-9-12(7-11-5-3-4-6-13(11)17)10(2)21-15(18-9)19-16(20-21)24-8-14(22)23/h3-6H,7-8H2,1-2H3,(H,22,23)
InChIKeyMCVDGIKKKDIGHP-UHFFFAOYSA-N
XLogP3.16
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid (CID 4640839) is 2-[[6-[(2-chlorophenyl)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-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid is Cc1nc2nc(SCC(=O)O)nn2c(C)c1Cc1ccccc1Cl.
What is the InChIKey of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid?
The InChIKey is MCVDGIKKKDIGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-9-12(7-11-5-3-4-6-13(11)17)10(2)21-15(18-9)19-16(20-21)24-8-14(22)23/h3-6H,7-8H2,1-2H3,(H,22,23).
What are the key properties of 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid?
2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid has a molecular weight of 362.84 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-chlorophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 4640839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).