2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H15N3O3S — CID 115392944

IUPAC2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(CCCCO)nnc1SCC(=O)O
InChIInChI=1S/C9H15N3O3S/c1-12-7(4-2-3-5-13)10-11-9(12)16-6-8(14)15/h13H,2-6H2,1H3,(H,14,15)
InChIKeyJPMOADQKIMFSOI-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.31
Rot. Bonds7

About 2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392944) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392944
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCn1c(CCCCO)nnc1SCC(=O)O
InChIInChI=1S/C9H15N3O3S/c1-12-7(4-2-3-5-13)10-11-9(12)16-6-8(14)15/h13H,2-6H2,1H3,(H,14,15)
InChIKeyJPMOADQKIMFSOI-UHFFFAOYSA-N
XLogP0.31
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-hydroxybutyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393140
2-[[5-[3-(4-ethylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263357
2-[[4-cyclopropyl-5-(3-hydroxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392156
2-[[4-methyl-5-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393105
2-[[5-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263696
2-[(4-tert-butyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115392384
2-[[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4770804
2-[[4-(2-methylpropyl)-5-pentyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300891
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865042
2-[[5-[(1S)-1-hydroxyethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393003
2-[[5-(hydroxymethyl)-4-(5-methylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113287658
4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol
CID 112596388

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392944) is 2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cn1c(CCCCO)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JPMOADQKIMFSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-12-7(4-2-3-5-13)10-11-9(12)16-6-8(14)15/h13H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 245.30 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hydroxybutyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).