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

C13H17N3O3S2 — CID 29075410

IUPAC2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOCCCn1c(SCC(=O)O)nnc1-c1cccs1
InChIInChI=1S/C13H17N3O3S2/c1-2-19-7-4-6-16-12(10-5-3-8-20-10)14-15-13(16)21-9-11(17)18/h3,5,8H,2,4,6-7,9H2,1H3,(H,17,18)
InChIKeyFPVGGDJXKAOVHM-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.61
Rot. Bonds9

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

2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075410) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075410
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCOCCCn1c(SCC(=O)O)nnc1-c1cccs1
InChIInChI=1S/C13H17N3O3S2/c1-2-19-7-4-6-16-12(10-5-3-8-20-10)14-15-13(16)21-9-11(17)18/h3,5,8H,2,4,6-7,9H2,1H3,(H,17,18)
InChIKeyFPVGGDJXKAOVHM-UHFFFAOYSA-N
XLogP2.61
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075420
2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293911
2-[[4-(3-methoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7116661
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2586522
1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 2586019
ethyl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]prop-2-enoate
CID 126809023
3-(N-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)propanamide
CID 37284481
N-benzyl-N-ethyl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55304463
ethyl 2-(N-[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetate
CID 55304454
2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 7648978
(2-methoxyphenyl) 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78777322

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075410) is 2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCOCCCn1c(SCC(=O)O)nnc1-c1cccs1.
What is the InChIKey of 2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FPVGGDJXKAOVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-2-19-7-4-6-16-12(10-5-3-8-20-10)14-15-13(16)21-9-11(17)18/h3,5,8H,2,4,6-7,9H2,1H3,(H,17,18).
What are the key properties of 2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 327.43 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).