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

C12H15N3O3S2 — CID 115391748

IUPAC2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCCn1c(Cc2ccsc2)nnc1SCC(=O)O
InChIInChI=1S/C12H15N3O3S2/c1-18-4-3-15-10(6-9-2-5-19-7-9)13-14-12(15)20-8-11(16)17/h2,5,7H,3-4,6,8H2,1H3,(H,16,17)
InChIKeyNGPJNDKFPVZOPF-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.75
Rot. Bonds8

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

2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115391748) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115391748
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Name2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCCn1c(Cc2ccsc2)nnc1SCC(=O)O
InChIInChI=1S/C12H15N3O3S2/c1-18-4-3-15-10(6-9-2-5-19-7-9)13-14-12(15)20-8-11(16)17/h2,5,7H,3-4,6,8H2,1H3,(H,16,17)
InChIKeyNGPJNDKFPVZOPF-UHFFFAOYSA-N
XLogP1.75
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-(2-methylpropyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393118
2-[[5-ethyl-4-(2-thiophen-3-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61474640
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 126221799
N'-[2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
CID 7815565
2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391760
2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300610
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 7815739
2-[[5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103557113
2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43330875
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7471910
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7815553
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 7815447

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115391748) is 2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COCCn1c(Cc2ccsc2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NGPJNDKFPVZOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-18-4-3-15-10(6-9-2-5-19-7-9)13-14-12(15)20-8-11(16)17/h2,5,7H,3-4,6,8H2,1H3,(H,16,17).
What are the key properties of 2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 313.40 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115391748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).