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

C8H15N5O2S — CID 63189144

IUPAC2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(C)CCc1nnc(SCC(=O)O)n1N
InChIInChI=1S/C8H15N5O2S/c1-12(2)4-3-6-10-11-8(13(6)9)16-5-7(14)15/h3-5,9H2,1-2H3,(H,14,15)
InChIKeyFITBYKFEPGDFJV-UHFFFAOYSA-N
MW245.31 g/mol
LogP-0.73
Rot. Bonds6

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

2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 63189144) has the molecular formula C8H15N5O2S and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID63189144
Molecular FormulaC8H15N5O2S
Molecular Weight245.31 g/mol
Exact Mass245.09
IUPAC Name2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCN(C)CCc1nnc(SCC(=O)O)n1N
InChIInChI=1S/C8H15N5O2S/c1-12(2)4-3-6-10-11-8(13(6)9)16-5-7(14)15/h3-5,9H2,1-2H3,(H,14,15)
InChIKeyFITBYKFEPGDFJV-UHFFFAOYSA-N
XLogP-0.73
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29070822
2-[[4-amino-5-(methoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915037
2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915041
2-[[4-amino-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 112602935
2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573703
2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017829
2-[[4-tert-butyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392302
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28830599
2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024241
2-[[4-[2-(dimethylamino)ethyl]-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074361
2-[[4-[1-(dimethylamino)propan-2-yl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82950730
2-[[4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392092

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 63189144) is 2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CN(C)CCc1nnc(SCC(=O)O)n1N.
What is the InChIKey of 2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FITBYKFEPGDFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O2S/c1-12(2)4-3-6-10-11-8(13(6)9)16-5-7(14)15/h3-5,9H2,1-2H3,(H,14,15).
What are the key properties of 2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-amino-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 245.31 g/mol, XLogP of -0.73, 6 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-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63189144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).