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

C10H16N4O3S — CID 106097468

IUPAC2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1C(C)(C)CC(N)=O
InChIInChI=1S/C10H16N4O3S/c1-6-12-13-9(18-5-8(16)17)14(6)10(2,3)4-7(11)15/h4-5H2,1-3H3,(H2,11,15)(H,16,17)
InChIKeyMBZPBHQJGQGSSK-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.37
Rot. Bonds6

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

2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106097468) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106097468
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Name2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1C(C)(C)CC(N)=O
InChIInChI=1S/C10H16N4O3S/c1-6-12-13-9(18-5-8(16)17)14(6)10(2,3)4-7(11)15/h4-5H2,1-3H3,(H2,11,15)(H,16,17)
InChIKeyMBZPBHQJGQGSSK-UHFFFAOYSA-N
XLogP0.37
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075325
2-[1-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 114143124
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321
2-[[4-tert-butyl-5-(2,2-dimethylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300709
2-[[5-(3-bicyclo[3.1.0]hexanyl)-4-tert-butyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392382
2-[[4-tert-butyl-5-(2-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103020872
2-[[4-tert-butyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392302
2-[[4-tert-butyl-5-(2,2,3,3-tetramethylcyclopropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392380
2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452
2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632
2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115407736
2-[[4-tert-butyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392324

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106097468) is 2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1C(C)(C)CC(N)=O.
What is the InChIKey of 2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is MBZPBHQJGQGSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-6-12-13-9(18-5-8(16)17)14(6)10(2,3)4-7(11)15/h4-5H2,1-3H3,(H2,11,15)(H,16,17).
What are the key properties of 2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 272.33 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-amino-2-methyl-4-oxobutan-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106097468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).