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

C8H14N4O2S — CID 83017829

IUPAC2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1N(C)C
InChIInChI=1S/C8H14N4O2S/c1-4-6-9-10-8(12(6)11(2)3)15-5-7(13)14/h4-5H2,1-3H3,(H,13,14)
InChIKeyZZYDJAPAZVOOSS-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.21
Rot. Bonds5

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

2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 83017829) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID83017829
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1N(C)C
InChIInChI=1S/C8H14N4O2S/c1-4-6-9-10-8(12(6)11(2)3)15-5-7(13)14/h4-5H2,1-3H3,(H,13,14)
InChIKeyZZYDJAPAZVOOSS-UHFFFAOYSA-N
XLogP0.21
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024241
2-[[4-[1-(dimethylamino)propan-2-yl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82950730
2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106760201
2-[[4-(cyclohexylmethyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371621
2-[[5-ethyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075220
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
2-[[4-(5-amino-5-oxopentyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106239894
2-[[5-ethyl-4-[2-(2-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79757732
2-[[4-(2-cyclopropylpropan-2-yl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114111583
2-[[5-ethyl-4-(2-methoxy-2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762961
2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63189144
2-[[4-tert-butyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392302

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 83017829) is 2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1N(C)C.
What is the InChIKey of 2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZZYDJAPAZVOOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-4-6-9-10-8(12(6)11(2)3)15-5-7(13)14/h4-5H2,1-3H3,(H,13,14).
What are the key properties of 2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 230.29 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 83017829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).