ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate

C16H15ClN6O3S — CID 7163468

IUPACethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncnc2c1nnn2-c1cccc(Cl)c1
InChIInChI=1S/C16H15ClN6O3S/c1-2-26-13(25)7-18-12(24)8-27-16-14-15(19-9-20-16)23(22-21-14)11-5-3-4-10(17)6-11/h3-6,9H,2,7-8H2,1H3,(H,18,24)
InChIKeyHXGXAHBFKXRVCM-UHFFFAOYSA-N
MW406.86 g/mol
LogP1.64
Rot. Bonds7

About ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate

ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate (PubChem CID 7163468) has the molecular formula C16H15ClN6O3S and a molecular weight of 406.86 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate
PubChem CID7163468
Molecular FormulaC16H15ClN6O3S
Molecular Weight406.86 g/mol
Exact Mass406.06
IUPAC Nameethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncnc2c1nnn2-c1cccc(Cl)c1
InChIInChI=1S/C16H15ClN6O3S/c1-2-26-13(25)7-18-12(24)8-27-16-14-15(19-9-20-16)23(22-21-14)11-5-3-4-10(17)6-11/h3-6,9H,2,7-8H2,1H3,(H,18,24)
InChIKeyHXGXAHBFKXRVCM-UHFFFAOYSA-N
XLogP1.64
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 7163463
ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163495
2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
CID 7163511
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004
N-(2-phenylethyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163346
ethyl 2-[[2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 16813466
N-(2-methylphenyl)-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 7163319
N-(2-ethoxyphenyl)-2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 41028048
N-(3-chlorophenyl)-2-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955146
N-[(2-chlorophenyl)methyl]-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 18554524
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118896
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 5310280

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate (CID 7163468) is ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1ncnc2c1nnn2-c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate?
The InChIKey is HXGXAHBFKXRVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3S/c1-2-26-13(25)7-18-12(24)8-27-16-14-15(19-9-20-16)23(22-21-14)11-5-3-4-10(17)6-11/h3-6,9H,2,7-8H2,1H3,(H,18,24).
What are the key properties of ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate?
ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate has a molecular weight of 406.86 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate is sourced from PubChem (CID 7163468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).