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

C6H11N5O2S — CID 83024241

IUPAC2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(C)n1c(N)nnc1SCC(=O)O
InChIInChI=1S/C6H11N5O2S/c1-10(2)11-5(7)8-9-6(11)14-3-4(12)13/h3H2,1-2H3,(H2,7,8)(H,12,13)
InChIKeyUPDODHBTEWAAMJ-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.77
Rot. Bonds4

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

2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 83024241) has the molecular formula C6H11N5O2S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID83024241
Molecular FormulaC6H11N5O2S
Molecular Weight217.25 g/mol
Exact Mass217.06
IUPAC Name2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(C)n1c(N)nnc1SCC(=O)O
InChIInChI=1S/C6H11N5O2S/c1-10(2)11-5(7)8-9-6(11)14-3-4(12)13/h3H2,1-2H3,(H2,7,8)(H,12,13)
InChIKeyUPDODHBTEWAAMJ-UHFFFAOYSA-N
XLogP-0.77
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017829
2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573703
2-[[5-amino-4-(2,3-dimethylcyclopentyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64920712
2-[[5-amino-4-(1-methoxy-1-oxopropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573709
2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[5-amino-4-(2,3-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572406
2-[[5-amino-4-(2,4-dimethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573271
2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103465045
2-[[5-amino-4-(4-methylpiperazin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024431
2-[[5-amino-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573041
2-[[5-amino-4-(4-propylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572832
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 83024241) is 2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN(C)n1c(N)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UPDODHBTEWAAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O2S/c1-10(2)11-5(7)8-9-6(11)14-3-4(12)13/h3H2,1-2H3,(H2,7,8)(H,12,13).
What are the key properties of 2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 217.25 g/mol, XLogP of -0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 83024241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).