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

C15H14N5O3S- — CID 7163598

IUPAC(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
SMILESCC[C@@H](Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)[O-]
InChIInChI=1S/C15H15N5O3S/c1-3-11(15(21)22)24-14-12-13(16-8-17-14)20(19-18-12)9-4-6-10(23-2)7-5-9/h4-8,11H,3H2,1-2H3,(H,21,22)/p-1/t11-/m1/s1
InChIKeyOQXSZTGRTQDYMF-LLVKDONJSA-M
MW344.38 g/mol
LogP0.84
Rot. Bonds6

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

(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate (PubChem CID 7163598) has the molecular formula C15H14N5O3S- and a molecular weight of 344.38 g/mol. Its IUPAC name is (2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate.

Molecular Properties

Compound Name(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
PubChem CID7163598
Molecular FormulaC15H14N5O3S-
Molecular Weight344.38 g/mol
Exact Mass344.08
IUPAC Name(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
SMILESCC[C@@H](Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)[O-]
InChIInChI=1S/C15H15N5O3S/c1-3-11(15(21)22)24-14-12-13(16-8-17-14)20(19-18-12)9-4-6-10(23-2)7-5-9/h4-8,11H,3H2,1-2H3,(H,21,22)/p-1/t11-/m1/s1
InChIKeyOQXSZTGRTQDYMF-LLVKDONJSA-M
XLogP0.84
TPSA105.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163426
ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7119007
methyl 2-[3-(3-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 43955276
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163422
ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163412
ethyl (2R)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163411
1-(4-chlorophenyl)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 7119013
2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-phenylacetamide
CID 7118976
ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163495
methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 43955252
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16806754

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The IUPAC name of (2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate (CID 7163598) is (2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate.
What is the SMILES notation for (2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The canonical SMILES for (2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate is CC[C@@H](Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The InChIKey is OQXSZTGRTQDYMF-LLVKDONJSA-M. The full InChI is InChI=1S/C15H15N5O3S/c1-3-11(15(21)22)24-14-12-13(16-8-17-14)20(19-18-12)9-4-6-10(23-2)7-5-9/h4-8,11H,3H2,1-2H3,(H,21,22)/p-1/t11-/m1/s1.
What are the key properties of (2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate has a molecular weight of 344.38 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate is sourced from PubChem (CID 7163598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).