methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate

C16H16N4O2S — CID 2587145

IUPACmethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C16H16N4O2S/c1-10-8-11(2)20-15(17-10)18-16(19-20)23-9-12-4-6-13(7-5-12)14(21)22-3/h4-8H,9H2,1-3H3
InChIKeyANXFHDNOGBFKLE-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.82
Rot. Bonds4

About methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate

methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 2587145) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID2587145
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Namemethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C16H16N4O2S/c1-10-8-11(2)20-15(17-10)18-16(19-20)23-9-12-4-6-13(7-5-12)14(21)22-3/h4-8H,9H2,1-3H3
InChIKeyANXFHDNOGBFKLE-UHFFFAOYSA-N
XLogP2.82
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]benzoate
CID 49311994
5,7-dimethyl-2-(pyridin-4-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 12915206
methyl 4-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoyl]amino]-3-methylbenzoate
CID 55538602
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone
CID 4821294
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
N-(4,6-dimethylpyrimidin-2-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 15883017
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 3637996
methyl (5S)-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 125145430
2-benzylsulfanyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2766508
ethyl N-[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]carbamate
CID 2438209
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 4821018
5,7-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 5173536

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 2587145) is methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3nc(C)cc(C)n3n2)cc1.
What is the InChIKey of methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is ANXFHDNOGBFKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-8-11(2)20-15(17-10)18-16(19-20)23-9-12-4-6-13(7-5-12)14(21)22-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 328.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2587145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).