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

C7H9N3O4S — CID 29065383

IUPAC2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(=O)Cn1cnnc1SCC(=O)O
InChIInChI=1S/C7H9N3O4S/c1-14-6(13)2-10-4-8-9-7(10)15-3-5(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeySXQJWZZDTWLWAX-UHFFFAOYSA-N
MW231.23 g/mol
LogP-0.37
Rot. Bonds5

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

2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29065383) has the molecular formula C7H9N3O4S and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29065383
Molecular FormulaC7H9N3O4S
Molecular Weight231.23 g/mol
Exact Mass231.03
IUPAC Name2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOC(=O)Cn1cnnc1SCC(=O)O
InChIInChI=1S/C7H9N3O4S/c1-14-6(13)2-10-4-8-9-7(10)15-3-5(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeySXQJWZZDTWLWAX-UHFFFAOYSA-N
XLogP-0.37
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 145426471
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]acetate
CID 5047064
2-[[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43552920
2-[[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065460
2-[[4-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555112
2-[[4-(4-amino-4-oxobutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 60865243
2-[[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065392
2-[[4-(2,3,3-trimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83143330
2-[[4-[(5-ethylthiophen-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007507
methyl 2-(3-cyano-1,2,4-triazol-4-yl)acetate
CID 131154678
2-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29064993
2-[[4-(3-phenylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62986994

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29065383) is 2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COC(=O)Cn1cnnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SXQJWZZDTWLWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4S/c1-14-6(13)2-10-4-8-9-7(10)15-3-5(11)12/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 231.23 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29065383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).