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

C12H13N3O4S2 — CID 61293911

IUPAC2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(=O)CCn1c(SCC(=O)O)nnc1-c1cccs1
InChIInChI=1S/C12H13N3O4S2/c1-19-10(18)4-5-15-11(8-3-2-6-20-8)13-14-12(15)21-7-9(16)17/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyYNTXURDNDDGZPA-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.75
Rot. Bonds7

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

2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61293911) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61293911
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(=O)CCn1c(SCC(=O)O)nnc1-c1cccs1
InChIInChI=1S/C12H13N3O4S2/c1-19-10(18)4-5-15-11(8-3-2-6-20-8)13-14-12(15)21-7-9(16)17/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyYNTXURDNDDGZPA-UHFFFAOYSA-N
XLogP1.75
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075410
methyl 3-oxo-4-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 2348696
2-[[4-(3-methoxy-3-oxopropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293909
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
(2-methoxyphenyl) 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78777322
3-[3-[(3,5-dimethylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18166838
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
1-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 2586019
3-[3-[(4-propan-2-ylphenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18147049
3-[3-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-yl]propanamide
CID 18277860
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61293911) is 2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COC(=O)CCn1c(SCC(=O)O)nnc1-c1cccs1.
What is the InChIKey of 2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is YNTXURDNDDGZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-19-10(18)4-5-15-11(8-3-2-6-20-8)13-14-12(15)21-7-9(16)17/h2-3,6H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 327.39 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61293911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).