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

C7H12N4O2S — CID 61468082

IUPAC3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1nnc(N)n1C)C(=O)O
InChIInChI=1S/C7H12N4O2S/c1-4(5(12)13)3-14-7-10-9-6(8)11(7)2/h4H,3H2,1-2H3,(H2,8,9)(H,12,13)
InChIKeyAFYKZMJEBFUZLB-UHFFFAOYSA-N
MW216.27 g/mol
LogP0.21
Rot. Bonds4

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

3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 61468082) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID61468082
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(CSc1nnc(N)n1C)C(=O)O
InChIInChI=1S/C7H12N4O2S/c1-4(5(12)13)3-14-7-10-9-6(8)11(7)2/h4H,3H2,1-2H3,(H2,8,9)(H,12,13)
InChIKeyAFYKZMJEBFUZLB-UHFFFAOYSA-N
XLogP0.21
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 65442021
4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-amine
CID 55136786
2-methyl-3-(1-methyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538122
2-acetamido-3-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 64581892
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 47158239
2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345180
N'-acetyl-2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 61468986
4-methyl-5-(2-propan-2-ylsulfonylethylsulfanyl)-1,2,4-triazol-3-amine
CID 106725597
ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
CID 106676893
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopropyl-N-ethylacetamide
CID 54955097
1-(4-acetylpiperazin-1-yl)-2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 61468039
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)acetamide
CID 61468133

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid (CID 61468082) is 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid is CC(CSc1nnc(N)n1C)C(=O)O.
What is the InChIKey of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is AFYKZMJEBFUZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-4(5(12)13)3-14-7-10-9-6(8)11(7)2/h4H,3H2,1-2H3,(H2,8,9)(H,12,13).
What are the key properties of 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid?
3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 216.27 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 61468082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).