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

C9H16N4O3S — CID 112602935

IUPAC2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)OCc1nnc(SCC(=O)O)n1N
InChIInChI=1S/C9H16N4O3S/c1-9(2,3)16-4-6-11-12-8(13(6)10)17-5-7(14)15/h4-5,10H2,1-3H3,(H,14,15)
InChIKeyGSPMMXJNXQMVQB-UHFFFAOYSA-N
MW260.32 g/mol
LogP0.48
Rot. Bonds5

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

2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 112602935) has the molecular formula C9H16N4O3S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID112602935
Molecular FormulaC9H16N4O3S
Molecular Weight260.32 g/mol
Exact Mass260.09
IUPAC Name2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)(C)OCc1nnc(SCC(=O)O)n1N
InChIInChI=1S/C9H16N4O3S/c1-9(2,3)16-4-6-11-12-8(13(6)10)17-5-7(14)15/h4-5,10H2,1-3H3,(H,14,15)
InChIKeyGSPMMXJNXQMVQB-UHFFFAOYSA-N
XLogP0.48
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915037
2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020811
2-[[4-amino-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070822
2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915041
2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63189144
2-[[4-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300709
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762961
2-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7989823
2-[[4-tert-butyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392302
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321
2-[[4-amino-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 66157363

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 112602935) is 2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)(C)OCc1nnc(SCC(=O)O)n1N.
What is the InChIKey of 2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is GSPMMXJNXQMVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3S/c1-9(2,3)16-4-6-11-12-8(13(6)10)17-5-7(14)15/h4-5,10H2,1-3H3,(H,14,15).
What are the key properties of 2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 260.32 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 112602935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).