2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid

C13H16N4O2S — CID 58678279

IUPAC2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCn1cnnc1SCc1cccc(CC(N)C(=O)O)c1
InChIInChI=1S/C13H16N4O2S/c1-17-8-15-16-13(17)20-7-10-4-2-3-9(5-10)6-11(14)12(18)19/h2-5,8,11H,6-7,14H2,1H3,(H,18,19)
InChIKeyWOYQXXMCPPZGJH-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.06
Rot. Bonds6

About 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid

2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid (PubChem CID 58678279) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
PubChem CID58678279
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCn1cnnc1SCc1cccc(CC(N)C(=O)O)c1
InChIInChI=1S/C13H16N4O2S/c1-17-8-15-16-13(17)20-7-10-4-2-3-9(5-10)6-11(14)12(18)19/h2-5,8,11H,6-7,14H2,1H3,(H,18,19)
InChIKeyWOYQXXMCPPZGJH-UHFFFAOYSA-N
XLogP1.06
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid
CID 58678288
3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 6465462
2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345060
(2S)-2-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
CID 61164027
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide
CID 139360504
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
CID 3618238
2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[3-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]phenyl]propanoic acid
CID 58678417
2-amino-3-[3-(diethylamino)phenyl]propanoic acid
CID 22603383
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid (CID 58678279) is 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid is Cn1cnnc1SCc1cccc(CC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is WOYQXXMCPPZGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-17-8-15-16-13(17)20-7-10-4-2-3-9(5-10)6-11(14)12(18)19/h2-5,8,11H,6-7,14H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid?
2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 292.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 58678279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).