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

C7H12N4O2S — CID 94055657

IUPACmethyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)[C@H](N)CSc1nncn1C
InChIInChI=1S/C7H12N4O2S/c1-11-4-9-10-7(11)14-3-5(8)6(12)13-2/h4-5H,3,8H2,1-2H3/t5-/m1/s1
InChIKeyAAPNGXIOYRRZNA-RXMQYKEDSA-N
MW216.27 g/mol
LogP-0.59
Rot. Bonds4

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

methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 94055657) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID94055657
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Namemethyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCOC(=O)[C@H](N)CSc1nncn1C
InChIInChI=1S/C7H12N4O2S/c1-11-4-9-10-7(11)14-3-5(8)6(12)13-2/h4-5H,3,8H2,1-2H3/t5-/m1/s1
InChIKeyAAPNGXIOYRRZNA-RXMQYKEDSA-N
XLogP-0.59
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoate
CID 63033968
3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-amine;hydrochloride
CID 86262548
2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
CID 43530547
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
(2R)-1-(2-hydroxyethoxy)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40553895
1-(3-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64648152
1-(4-aminophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 62266642
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 2385589
2-ethoxy-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63098055
1-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64649533
1-(3,4-dimethoxyphenyl)-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64649527
1-(2-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 64648545

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 94055657) is methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is COC(=O)[C@H](N)CSc1nncn1C.
What is the InChIKey of methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is AAPNGXIOYRRZNA-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-11-4-9-10-7(11)14-3-5(8)6(12)13-2/h4-5H,3,8H2,1-2H3/t5-/m1/s1.
What are the key properties of methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate?
methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 216.27 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 94055657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).