2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid

C8H13N3O2S — CID 107461478

IUPAC2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid
SMILESCSCCCn1cc(CC(=O)O)nn1
InChIInChI=1S/C8H13N3O2S/c1-14-4-2-3-11-6-7(9-10-11)5-8(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyZMFBFVDNPMGVKX-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.66
Rot. Bonds6

About 2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid

2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid (PubChem CID 107461478) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid
PubChem CID107461478
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid
SMILESCSCCCn1cc(CC(=O)O)nn1
InChIInChI=1S/C8H13N3O2S/c1-14-4-2-3-11-6-7(9-10-11)5-8(12)13/h6H,2-5H2,1H3,(H,12,13)
InChIKeyZMFBFVDNPMGVKX-UHFFFAOYSA-N
XLogP0.66
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
2-[1-(3-fluoropropyl)triazol-4-yl]acetic acid
CID 107461782
2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
CID 107461829
2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
CID 107461296
2-[1-(3-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461319
2-[1-[2-(4-methylphenyl)sulfanylethyl]triazol-4-yl]acetic acid
CID 107461358
2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid
CID 107461459
2-[1-(3-imidazol-1-ylpropyl)triazol-4-yl]acetic acid
CID 107461840
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid
CID 107461470
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]triazol-4-yl]acetic acid
CID 107461871
2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid
CID 107461617

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid (CID 107461478) is 2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid is CSCCCn1cc(CC(=O)O)nn1.
What is the InChIKey of 2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid?
The InChIKey is ZMFBFVDNPMGVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-14-4-2-3-11-6-7(9-10-11)5-8(12)13/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid?
2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid has a molecular weight of 215.28 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 107461478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).