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

C14H12N5O2S- — CID 7163422

IUPAC(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
SMILESCc1ccc(-n2nnc3c(S[C@@H](C)C(=O)[O-])ncnc32)cc1
InChIInChI=1S/C14H13N5O2S/c1-8-3-5-10(6-4-8)19-12-11(17-18-19)13(16-7-15-12)22-9(2)14(20)21/h3-7,9H,1-2H3,(H,20,21)/p-1/t9-/m0/s1
InChIKeyYWOQVXFKSZRYNS-VIFPVBQESA-M
MW314.35 g/mol
LogP0.75
Rot. Bonds4

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

(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate (PubChem CID 7163422) has the molecular formula C14H12N5O2S- and a molecular weight of 314.35 g/mol. Its IUPAC name is (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate.

Molecular Properties

Compound Name(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
PubChem CID7163422
Molecular FormulaC14H12N5O2S-
Molecular Weight314.35 g/mol
Exact Mass314.07
IUPAC Name(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
SMILESCc1ccc(-n2nnc3c(S[C@@H](C)C(=O)[O-])ncnc32)cc1
InChIInChI=1S/C14H13N5O2S/c1-8-3-5-10(6-4-8)19-12-11(17-18-19)13(16-7-15-12)22-9(2)14(20)21/h3-7,9H,1-2H3,(H,20,21)/p-1/t9-/m0/s1
InChIKeyYWOQVXFKSZRYNS-VIFPVBQESA-M
XLogP0.75
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 43955252
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
(2R)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7163598
(2R)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanoate
CID 9484215
(2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160731
ethyl (2S)-2-[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7119007
(2R)-2-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
CID 7111909
2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 18554469
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 7118896
(2S)-N,N-dimethyl-3-oxo-2-(3-phenyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylbutanamide
CID 7163391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The IUPAC name of (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate (CID 7163422) is (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate.
What is the SMILES notation for (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The canonical SMILES for (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate is Cc1ccc(-n2nnc3c(S[C@@H](C)C(=O)[O-])ncnc32)cc1.
What is the InChIKey of (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
The InChIKey is YWOQVXFKSZRYNS-VIFPVBQESA-M. The full InChI is InChI=1S/C14H13N5O2S/c1-8-3-5-10(6-4-8)19-12-11(17-18-19)13(16-7-15-12)22-9(2)14(20)21/h3-7,9H,1-2H3,(H,20,21)/p-1/t9-/m0/s1.
What are the key properties of (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate?
(2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate has a molecular weight of 314.35 g/mol, XLogP of 0.75, 4 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]sulfanylpropanoate is sourced from PubChem (CID 7163422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).