2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid

C13H15N3O2S — CID 105345175

IUPAC2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCc1nc(SCc2ccc(C(C)C(=O)O)cc2)n[nH]1
InChIInChI=1S/C13H15N3O2S/c1-8(12(17)18)11-5-3-10(4-6-11)7-19-13-14-9(2)15-16-13/h3-6,8H,7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyIDDWWFHWESZTCH-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.59
Rot. Bonds5

About 2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid

2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid (PubChem CID 105345175) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
PubChem CID105345175
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESCc1nc(SCc2ccc(C(C)C(=O)O)cc2)n[nH]1
InChIInChI=1S/C13H15N3O2S/c1-8(12(17)18)11-5-3-10(4-6-11)7-19-13-14-9(2)15-16-13/h3-6,8H,7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyIDDWWFHWESZTCH-UHFFFAOYSA-N
XLogP2.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 28915610
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanehydrazide
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5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 28914831
2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
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2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid
CID 155552722
2-[4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136846961
5-methyl-3-[[4-[(2-methyl-4H-imidazol-5-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 58189981
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345148
2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345085
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46692649
6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid (CID 105345175) is 2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid is Cc1nc(SCc2ccc(C(C)C(=O)O)cc2)n[nH]1.
What is the InChIKey of 2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is IDDWWFHWESZTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8(12(17)18)11-5-3-10(4-6-11)7-19-13-14-9(2)15-16-13/h3-6,8H,7H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid?
2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 277.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 105345175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).