(2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one

C16H15N3O2S — CID 7558359

IUPAC(2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Sc2nnc3ccccn23)cc1
InChIInChI=1S/C16H15N3O2S/c1-11(15(20)12-6-8-13(21-2)9-7-12)22-16-18-17-14-5-3-4-10-19(14)16/h3-11H,1-2H3/t11-/m0/s1
InChIKeyFGHKOHOISKOSSR-NSHDSACASA-N
MW313.38 g/mol
LogP3.10
Rot. Bonds5

About (2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one

(2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one (PubChem CID 7558359) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
PubChem CID7558359
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name(2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
SMILESCOc1ccc(C(=O)[C@H](C)Sc2nnc3ccccn23)cc1
InChIInChI=1S/C16H15N3O2S/c1-11(15(20)12-6-8-13(21-2)9-7-12)22-16-18-17-14-5-3-4-10-19(14)16/h3-11H,1-2H3/t11-/m0/s1
InChIKeyFGHKOHOISKOSSR-NSHDSACASA-N
XLogP3.10
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one with MolForge

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Related Compounds

(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 2465010
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 60626209
1-(3-chlorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 42973094
(2R)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7812858
(2S)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7427151
(2R)-1-(4-methoxyphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7646996
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7442616
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7427152
(2S)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7278050
(2S)-N-naphthalen-1-yl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 7558347
N-(3-methoxyphenyl)-2-phenyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 15945250
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 51139539

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one (CID 7558359) is (2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one is COc1ccc(C(=O)[C@H](C)Sc2nnc3ccccn23)cc1.
What is the InChIKey of (2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one?
The InChIKey is FGHKOHOISKOSSR-NSHDSACASA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11(15(20)12-6-8-13(21-2)9-7-12)22-16-18-17-14-5-3-4-10-19(14)16/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one?
(2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one has a molecular weight of 313.38 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one is sourced from PubChem (CID 7558359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).