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

C8H12N4O4S — CID 64573709

IUPAC2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(=O)C(C)n1c(N)nnc1SCC(=O)O
InChIInChI=1S/C8H12N4O4S/c1-4(6(15)16-2)12-7(9)10-11-8(12)17-3-5(13)14/h4H,3H2,1-2H3,(H2,9,10)(H,13,14)
InChIKeyCYYAUKAFPGUWCT-UHFFFAOYSA-N
MW260.27 g/mol
LogP-0.23
Rot. Bonds5

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

2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 64573709) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID64573709
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(=O)C(C)n1c(N)nnc1SCC(=O)O
InChIInChI=1S/C8H12N4O4S/c1-4(6(15)16-2)12-7(9)10-11-8(12)17-3-5(13)14/h4H,3H2,1-2H3,(H2,9,10)(H,13,14)
InChIKeyCYYAUKAFPGUWCT-UHFFFAOYSA-N
XLogP-0.23
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[[5-amino-4-(4-phenylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573913
2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102701041
2-[[5-amino-4-(1-morpholin-4-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573716
2-[[5-amino-4-(1-thiophen-3-ylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573725
2-[[5-(2-methoxypropan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020870
methyl 2-[[5-amino-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306325
2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024241
2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 63090446
2-[[4-(1-amino-1-oxopropan-2-yl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43545709
2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 64581892
2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452
diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46306449

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 64573709) is 2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COC(=O)C(C)n1c(N)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is CYYAUKAFPGUWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-4(6(15)16-2)12-7(9)10-11-8(12)17-3-5(13)14/h4H,3H2,1-2H3,(H2,9,10)(H,13,14).
What are the key properties of 2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 260.27 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 64573709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).