ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate

C16H16ClN5O2S — CID 7163495

IUPACethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
SMILESCCOC(=O)[C@@H](CC)Sc1ncnc2c1nnn2-c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN5O2S/c1-3-12(16(23)24-4-2)25-15-13-14(18-9-19-15)22(21-20-13)11-7-5-6-10(17)8-11/h5-9,12H,3-4H2,1-2H3/t12-/m1/s1
InChIKeyNEJVRDXYRUVNEZ-GFCCVEGCSA-N
MW377.86 g/mol
LogP3.30
Rot. Bonds6

About ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate

ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate (PubChem CID 7163495) has the molecular formula C16H16ClN5O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
PubChem CID7163495
Molecular FormulaC16H16ClN5O2S
Molecular Weight377.86 g/mol
Exact Mass377.07
IUPAC Nameethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
SMILESCCOC(=O)[C@@H](CC)Sc1ncnc2c1nnn2-c1cccc(Cl)c1
InChIInChI=1S/C16H16ClN5O2S/c1-3-12(16(23)24-4-2)25-15-13-14(18-9-19-15)22(21-20-13)11-7-5-6-10(17)8-11/h5-9,12H,3-4H2,1-2H3/t12-/m1/s1
InChIKeyNEJVRDXYRUVNEZ-GFCCVEGCSA-N
XLogP3.30
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 43955276
ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7119007
ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate
CID 7163468
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 5310280
ethyl (2R)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163411
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163426
ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163412
ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160675
2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-phenylethanone
CID 7163511
2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 7163463
(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163598
methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 43955252

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The IUPAC name of ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate (CID 7163495) is ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The canonical SMILES for ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate is CCOC(=O)[C@@H](CC)Sc1ncnc2c1nnn2-c1cccc(Cl)c1.
What is the InChIKey of ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The InChIKey is NEJVRDXYRUVNEZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16ClN5O2S/c1-3-12(16(23)24-4-2)25-15-13-14(18-9-19-15)22(21-20-13)11-7-5-6-10(17)8-11/h5-9,12H,3-4H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate has a molecular weight of 377.86 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate is sourced from PubChem (CID 7163495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).