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

C15H14N5O2S- — CID 7163426

IUPAC(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
SMILESCC[C@H](Sc1ncnc2c1nnn2-c1ccc(C)cc1)C(=O)[O-]
InChIInChI=1S/C15H15N5O2S/c1-3-11(15(21)22)23-14-12-13(16-8-17-14)20(19-18-12)10-6-4-9(2)5-7-10/h4-8,11H,3H2,1-2H3,(H,21,22)/p-1/t11-/m0/s1
InChIKeyAVWUSCQUIMOVRL-NSHDSACASA-M
MW328.38 g/mol
LogP1.14
Rot. Bonds5

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

(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate (PubChem CID 7163426) has the molecular formula C15H14N5O2S- and a molecular weight of 328.38 g/mol. Its IUPAC name is (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
PubChem CID7163426
Molecular FormulaC15H14N5O2S-
Molecular Weight328.38 g/mol
Exact Mass328.09
IUPAC Name(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
SMILESCC[C@H](Sc1ncnc2c1nnn2-c1ccc(C)cc1)C(=O)[O-]
InChIInChI=1S/C15H15N5O2S/c1-3-11(15(21)22)23-14-12-13(16-8-17-14)20(19-18-12)10-6-4-9(2)5-7-10/h4-8,11H,3H2,1-2H3,(H,21,22)/p-1/t11-/m0/s1
InChIKeyAVWUSCQUIMOVRL-NSHDSACASA-M
XLogP1.14
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163598
(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
ethyl (2R)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163411
ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163412
methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 43955252
ethyl (2R)-2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163495
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
2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 18554469
ethyl 2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetate
CID 7119004
ethyl 2-[[2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 16813466

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The IUPAC name of (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate (CID 7163426) is (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate.
What is the SMILES notation for (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The canonical SMILES for (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate is CC[C@H](Sc1ncnc2c1nnn2-c1ccc(C)cc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
The InChIKey is AVWUSCQUIMOVRL-NSHDSACASA-M. The full InChI is InChI=1S/C15H15N5O2S/c1-3-11(15(21)22)23-14-12-13(16-8-17-14)20(19-18-12)10-6-4-9(2)5-7-10/h4-8,11H,3H2,1-2H3,(H,21,22)/p-1/t11-/m0/s1.
What are the key properties of (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate?
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate has a molecular weight of 328.38 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate is sourced from PubChem (CID 7163426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).