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

C10H18N4O2S — CID 103465045

IUPAC2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(C)(C)Cn1c(N)nnc1SCC(=O)O
InChIInChI=1S/C10H18N4O2S/c1-4-10(2,3)6-14-8(11)12-13-9(14)17-5-7(15)16/h4-6H2,1-3H3,(H2,11,12)(H,15,16)
InChIKeyLDDAIHNURSSOFG-UHFFFAOYSA-N
MW258.35 g/mol
LogP1.47
Rot. Bonds6

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

2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 103465045) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID103465045
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCC(C)(C)Cn1c(N)nnc1SCC(=O)O
InChIInChI=1S/C10H18N4O2S/c1-4-10(2,3)6-14-8(11)12-13-9(14)17-5-7(15)16/h4-6H2,1-3H3,(H2,11,12)(H,15,16)
InChIKeyLDDAIHNURSSOFG-UHFFFAOYSA-N
XLogP1.47
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-tert-butyl-1-(2,2-dimethylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 103463512
2-[[5-amino-4-(3-amino-3-oxopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64571573
2-[[5-amino-4-[4-(dimethylamino)butyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573703
2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102701041
2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075325
2-[[5-amino-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572197
2-[[5-amino-4-(dimethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83024241
2-[[5-amino-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573042
2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573255
2-[[5-amino-4-[(1-ethylpyrrolidin-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64572620
2-[1-(2,2-dimethylbutyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 103462857
2-[[5-amino-4-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114129813

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 103465045) is 2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCC(C)(C)Cn1c(N)nnc1SCC(=O)O.
What is the InChIKey of 2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LDDAIHNURSSOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-4-10(2,3)6-14-8(11)12-13-9(14)17-5-7(15)16/h4-6H2,1-3H3,(H2,11,12)(H,15,16).
What are the key properties of 2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 258.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-4-(2,2-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 103465045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).