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

C9H11N5O3S2 — CID 113300610

IUPAC2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCCn1c(SCC(=O)O)nnc1-c1csnn1
InChIInChI=1S/C9H11N5O3S2/c1-17-3-2-14-8(6-4-19-13-10-6)11-12-9(14)18-5-7(15)16/h4H,2-3,5H2,1H3,(H,15,16)
InChIKeyCINMAUOMDUCETD-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.62
Rot. Bonds7

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

2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 113300610) has the molecular formula C9H11N5O3S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID113300610
Molecular FormulaC9H11N5O3S2
Molecular Weight301.35 g/mol
Exact Mass301.03
IUPAC Name2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCCn1c(SCC(=O)O)nnc1-c1csnn1
InChIInChI=1S/C9H11N5O3S2/c1-17-3-2-14-8(6-4-19-13-10-6)11-12-9(14)18-5-7(15)16/h4H,2-3,5H2,1H3,(H,15,16)
InChIKeyCINMAUOMDUCETD-UHFFFAOYSA-N
XLogP0.62
TPSA103.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(5-chlorofuran-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106688255
2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391863
2-[[5-(5-ethylfuran-2-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391826
2-[[5-(3-hydroxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391760
2-[[4-phenyl-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391725
2-[[4-(2-methoxyethyl)-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391748
2-[[5-(2,2-dimethylcyclopropyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107002086
2-[[4-(3-methoxy-3-oxopropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61293911
2-[[5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103557113
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3181210
2-[[4-(3-ethoxypropyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075410
2-[3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 43525841

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 113300610) is 2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COCCn1c(SCC(=O)O)nnc1-c1csnn1.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CINMAUOMDUCETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3S2/c1-17-3-2-14-8(6-4-19-13-10-6)11-12-9(14)18-5-7(15)16/h4H,2-3,5H2,1H3,(H,15,16).
What are the key properties of 2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 301.35 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-(thiadiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 113300610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).