2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid

C13H15N3O2S — CID 107041021

IUPAC2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
SMILESCn1cc(CSC(Cc2ccccc2)C(=O)O)nn1
InChIInChI=1S/C13H15N3O2S/c1-16-8-11(14-15-16)9-19-12(13(17)18)7-10-5-3-2-4-6-10/h2-6,8,12H,7,9H2,1H3,(H,17,18)
InChIKeyHRBNUPYYMZMANC-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.74
Rot. Bonds6

About 2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid

2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 107041021) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
PubChem CID107041021
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
SMILESCn1cc(CSC(Cc2ccccc2)C(=O)O)nn1
InChIInChI=1S/C13H15N3O2S/c1-16-8-11(14-15-16)9-19-12(13(17)18)7-10-5-3-2-4-6-10/h2-6,8,12H,7,9H2,1H3,(H,17,18)
InChIKeyHRBNUPYYMZMANC-UHFFFAOYSA-N
XLogP1.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-methylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 54918860
2-[(1-ethylpyrazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 62127557
(2R)-2-hydroxy-3-(1-methyltriazol-4-yl)propanoic acid
CID 124681337
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469
2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
2-benzyl-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052862
2-amino-4-[(1-methyltriazol-4-yl)methylsulfanyl]butanoic acid
CID 107043231
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-3-phenylpropanoic acid
CID 79772471

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid (CID 107041021) is 2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid is Cn1cc(CSC(Cc2ccccc2)C(=O)O)nn1.
What is the InChIKey of 2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is HRBNUPYYMZMANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-16-8-11(14-15-16)9-19-12(13(17)18)7-10-5-3-2-4-6-10/h2-6,8,12H,7,9H2,1H3,(H,17,18).
What are the key properties of 2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid?
2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 277.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltriazol-4-yl)methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 107041021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).