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

C17H16N4O2S — CID 40621837

IUPACmethyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C17H16N4O2S/c1-12(16(22)23-2)24-17-20-19-15(13-8-10-18-11-9-13)21(17)14-6-4-3-5-7-14/h3-12H,1-2H3/t12-/m0/s1
InChIKeyIUTYGXASVTYTTB-LBPRGKRZSA-N
MW340.41 g/mol
LogP2.98
Rot. Bonds5

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

methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 40621837) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID40621837
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Namemethyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1-c1ccccc1
InChIInChI=1S/C17H16N4O2S/c1-12(16(22)23-2)24-17-20-19-15(13-8-10-18-11-9-13)21(17)14-6-4-3-5-7-14/h3-12H,1-2H3/t12-/m0/s1
InChIKeyIUTYGXASVTYTTB-LBPRGKRZSA-N
XLogP2.98
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
methyl (2R)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 7988740
(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25380446
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40951360
methyl 2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 17399916
N-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112783514
(2R)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 40795849
methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 42889399
(2R)-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2578222
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 42987811

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 40621837) is methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate is COC(=O)[C@H](C)Sc1nnc(-c2ccncc2)n1-c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is IUTYGXASVTYTTB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-12(16(22)23-2)24-17-20-19-15(13-8-10-18-11-9-13)21(17)14-6-4-3-5-7-14/h3-12H,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl (2S)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 340.41 g/mol, XLogP of 2.98, 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-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 40621837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).