ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate

C16H17N5O2S — CID 7163412

IUPACethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](C)Sc1ncnc2c1nnn2-c1ccc(C)cc1
InChIInChI=1S/C16H17N5O2S/c1-4-23-16(22)11(3)24-15-13-14(17-9-18-15)21(20-19-13)12-7-5-10(2)6-8-12/h5-9,11H,4H2,1-3H3/t11-/m0/s1
InChIKeyBOYXGSUKESUAGX-NSHDSACASA-N
MW343.41 g/mol
LogP2.56
Rot. Bonds5

About ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate

ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate (PubChem CID 7163412) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
PubChem CID7163412
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Nameethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
SMILESCCOC(=O)[C@H](C)Sc1ncnc2c1nnn2-c1ccc(C)cc1
InChIInChI=1S/C16H17N5O2S/c1-4-23-16(22)11(3)24-15-13-14(17-9-18-15)21(20-19-13)12-7-5-10(2)6-8-12/h5-9,11H,4H2,1-3H3/t11-/m0/s1
InChIKeyBOYXGSUKESUAGX-NSHDSACASA-N
XLogP2.56
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2R)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163411
methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 43955252
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163422
ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7119007
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163426
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004
(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163598
ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163495
ethyl 2-[[2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 16813466
ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate
CID 51894103
methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 43955276
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118896

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The IUPAC name of ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate (CID 7163412) is ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The canonical SMILES for ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate is CCOC(=O)[C@H](C)Sc1ncnc2c1nnn2-c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The InChIKey is BOYXGSUKESUAGX-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-4-23-16(22)11(3)24-15-13-14(17-9-18-15)21(20-19-13)12-7-5-10(2)6-8-12/h5-9,11H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate has a molecular weight of 343.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate is sourced from PubChem (CID 7163412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).