methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate

C17H15FN4O2S — CID 7207384

IUPACmethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1-c1ccccc1F
InChIInChI=1S/C17H15FN4O2S/c1-11(16(23)24-2)25-17-21-20-15(12-6-5-9-19-10-12)22(17)14-8-4-3-7-13(14)18/h3-11H,1-2H3/t11-/m0/s1
InChIKeyMJJQZKKOEKCNHU-NSHDSACASA-N
MW358.40 g/mol
LogP3.12
Rot. Bonds5

About methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate

methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 7207384) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID7207384
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Namemethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1-c1ccccc1F
InChIInChI=1S/C17H15FN4O2S/c1-11(16(23)24-2)25-17-21-20-15(12-6-5-9-19-10-12)22(17)14-8-4-3-7-13(14)18/h3-11H,1-2H3/t11-/m0/s1
InChIKeyMJJQZKKOEKCNHU-NSHDSACASA-N
XLogP3.12
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate
CID 7207390
(2R)-N-carbamoyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2082474
3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2538994
(2S)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25491050
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2536368
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168613
(2S)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2549657
methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 40621837
(2R)-N-cyclopropyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7373837
N-(3-methyl-1,2-oxazol-5-yl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688276
N-(2,5-dimethylphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418886
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 7207384) is methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate is COC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1-c1ccccc1F.
What is the InChIKey of methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is MJJQZKKOEKCNHU-NSHDSACASA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-11(16(23)24-2)25-17-21-20-15(12-6-5-9-19-10-12)22(17)14-8-4-3-7-13(14)18/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 358.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 7207384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).