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

C6H10N4O3S — CID 28915037

IUPAC2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCc1nnc(SCC(=O)O)n1N
InChIInChI=1S/C6H10N4O3S/c1-13-2-4-8-9-6(10(4)7)14-3-5(11)12/h2-3,7H2,1H3,(H,11,12)
InChIKeyADTGFKJTOIQROU-UHFFFAOYSA-N
MW218.24 g/mol
LogP-0.69
Rot. Bonds5

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

2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 28915037) has the molecular formula C6H10N4O3S and a molecular weight of 218.24 g/mol. Its IUPAC name is 2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID28915037
Molecular FormulaC6H10N4O3S
Molecular Weight218.24 g/mol
Exact Mass218.05
IUPAC Name2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOCc1nnc(SCC(=O)O)n1N
InChIInChI=1S/C6H10N4O3S/c1-13-2-4-8-9-6(10(4)7)14-3-5(11)12/h2-3,7H2,1H3,(H,11,12)
InChIKeyADTGFKJTOIQROU-UHFFFAOYSA-N
XLogP-0.69
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 112602935
2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915041
2-[[4-amino-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070822
2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63189144
2-[[4-amino-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020811
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
2-[[4-amino-5-(2-methoxy-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60650050
2-[[4-(3-methoxypropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43330875
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865042
2-[[4-amino-5-(1-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106827753
2-[[4-amino-5-(5-methylthiophen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070909
2-[[4-(4-methoxybutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64605295

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 28915037) is 2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COCc1nnc(SCC(=O)O)n1N.
What is the InChIKey of 2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ADTGFKJTOIQROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O3S/c1-13-2-4-8-9-6(10(4)7)14-3-5(11)12/h2-3,7H2,1H3,(H,11,12).
What are the key properties of 2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 218.24 g/mol, XLogP of -0.69, 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-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 28915037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).