(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid

C9H16N4O2S — CID 107773596

IUPAC(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid
SMILESCCCn1ncnc1CSC[C@@H](N)C(=O)O
InChIInChI=1S/C9H16N4O2S/c1-2-3-13-8(11-6-12-13)5-16-4-7(10)9(14)15/h6-7H,2-5,10H2,1H3,(H,14,15)/t7-/m1/s1
InChIKeyDCEBRRMFTQEEQI-SSDOTTSWSA-N
MW244.32 g/mol
LogP0.33
Rot. Bonds7

About (2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid (PubChem CID 107773596) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid
PubChem CID107773596
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC Name(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid
SMILESCCCn1ncnc1CSC[C@@H](N)C(=O)O
InChIInChI=1S/C9H16N4O2S/c1-2-3-13-8(11-6-12-13)5-16-4-7(10)9(14)15/h6-7H,2-5,10H2,1H3,(H,14,15)/t7-/m1/s1
InChIKeyDCEBRRMFTQEEQI-SSDOTTSWSA-N
XLogP0.33
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]butan-2-amine
CID 66229898
2-amino-3-[(1-ethylimidazol-2-yl)methylsulfanyl]propanoic acid
CID 62738079
(2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid
CID 106443914
4-amino-4-phenyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116553018
(2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid
CID 107774388
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116557013
3-(aminomethyl)-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116610858
3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)but-3-en-2-one
CID 103446445
1,1,1-trifluoro-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-amine
CID 105002958
2-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]azetidin-3-yl]propanoic acid
CID 116684013
3-methyl-3-(methylamino)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-one
CID 116566382

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid (CID 107773596) is (2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid is CCCn1ncnc1CSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid?
The InChIKey is DCEBRRMFTQEEQI-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16N4O2S/c1-2-3-13-8(11-6-12-13)5-16-4-7(10)9(14)15/h6-7H,2-5,10H2,1H3,(H,14,15)/t7-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid has a molecular weight of 244.32 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107773596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).