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

C7H12N4O2S — CID 82238838

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
SMILESCCC(C)(Sc1n[nH]c(N)n1)C(=O)O
InChIInChI=1S/C7H12N4O2S/c1-3-7(2,4(12)13)14-6-9-5(8)10-11-6/h3H2,1-2H3,(H,12,13)(H3,8,9,10,11)
InChIKeyZJMQRWSYCJQJLK-UHFFFAOYSA-N
MW216.27 g/mol
LogP0.73
Rot. Bonds4

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid (PubChem CID 82238838) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
PubChem CID82238838
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
SMILESCCC(C)(Sc1n[nH]c(N)n1)C(=O)O
InChIInChI=1S/C7H12N4O2S/c1-3-7(2,4(12)13)14-6-9-5(8)10-11-6/h3H2,1-2H3,(H,12,13)(H3,8,9,10,11)
InChIKeyZJMQRWSYCJQJLK-UHFFFAOYSA-N
XLogP0.73
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid (CID 82238838) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid is CCC(C)(Sc1n[nH]c(N)n1)C(=O)O.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid?
The InChIKey is ZJMQRWSYCJQJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-3-7(2,4(12)13)14-6-9-5(8)10-11-6/h3H2,1-2H3,(H,12,13)(H3,8,9,10,11).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid has a molecular weight of 216.27 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid is sourced from PubChem (CID 82238838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).