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

C10H17N3O3S — CID 29075420

IUPAC2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOCCCn1c(C)nnc1SCC(=O)O
InChIInChI=1S/C10H17N3O3S/c1-3-16-6-4-5-13-8(2)11-12-10(13)17-7-9(14)15/h3-7H2,1-2H3,(H,14,15)
InChIKeyDXQBCHCAJWIOQG-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.19
Rot. Bonds8

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

2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075420) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075420
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOCCCn1c(C)nnc1SCC(=O)O
InChIInChI=1S/C10H17N3O3S/c1-3-16-6-4-5-13-8(2)11-12-10(13)17-7-9(14)15/h3-7H2,1-2H3,(H,14,15)
InChIKeyDXQBCHCAJWIOQG-UHFFFAOYSA-N
XLogP1.19
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
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-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632
2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075410
2-[[5-propan-2-yl-4-(3-propoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82943754
ethyl 4-(3-ethoxypropyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 83231513
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371224
2-[1-(3-ethoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 29063800
ethyl 2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716000
2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43330875
2-[[4-[2-(methanesulfonamido)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43546229
2-[[4-(4-ethoxy-4-oxobutyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64580107
2-[[4-tert-butyl-5-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392335
2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115407736

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075420) is 2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCOCCCn1c(C)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is DXQBCHCAJWIOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-3-16-6-4-5-13-8(2)11-12-10(13)17-7-9(14)15/h3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 259.33 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).