(2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid

C15H14FN5O2S — CID 7160687

IUPAC(2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid
SMILESCC[C@H](Sc1ncnc2c1nnn2Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H14FN5O2S/c1-2-11(15(22)23)24-14-12-13(17-8-18-14)21(20-19-12)7-9-3-5-10(16)6-4-9/h3-6,8,11H,2,7H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyFAMXMHRVPICDSX-NSHDSACASA-N
MW347.38 g/mol
LogP2.36
Rot. Bonds6

About (2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid

(2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid (PubChem CID 7160687) has the molecular formula C15H14FN5O2S and a molecular weight of 347.38 g/mol. Its IUPAC name is (2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid
PubChem CID7160687
Molecular FormulaC15H14FN5O2S
Molecular Weight347.38 g/mol
Exact Mass347.09
IUPAC Name(2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid
SMILESCC[C@H](Sc1ncnc2c1nnn2Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H14FN5O2S/c1-2-11(15(22)23)24-14-12-13(17-8-18-14)21(20-19-12)7-9-3-5-10(16)6-4-9/h3-6,8,11H,2,7H2,1H3,(H,22,23)/t11-/m0/s1
InChIKeyFAMXMHRVPICDSX-NSHDSACASA-N
XLogP2.36
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160676
ethyl (2R)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoate
CID 7160675
2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 7118794
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 7118771
methyl 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylpropanoate
CID 43955201
3-[(4-chlorophenyl)methyl]-7-(1-phenylethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 43955231
methyl 4-[[2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]benzoate
CID 18554387
3-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethylsulfanyl)triazolo[4,5-d]pyrimidine
CID 7141296
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N,N-diethylacetamide
CID 7160765
methyl 2-[3-[(4-fluorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]butanoate
CID 43935906
1-(4-chlorophenyl)-2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylethanone
CID 18554458
(2R)-2-[3-[(2-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7160731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid (CID 7160687) is (2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid is CC[C@H](Sc1ncnc2c1nnn2Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid?
The InChIKey is FAMXMHRVPICDSX-NSHDSACASA-N. The full InChI is InChI=1S/C15H14FN5O2S/c1-2-11(15(22)23)24-14-12-13(17-8-18-14)21(20-19-12)7-9-3-5-10(16)6-4-9/h3-6,8,11H,2,7H2,1H3,(H,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid?
(2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid has a molecular weight of 347.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylbutanoic acid is sourced from PubChem (CID 7160687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).