2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

C10H16N4O2S — CID 63033635

IUPAC2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCc1nc(SCCC(NC2CC2)C(=O)O)n[nH]1
InChIInChI=1S/C10H16N4O2S/c1-6-11-10(14-13-6)17-5-4-8(9(15)16)12-7-2-3-7/h7-8,12H,2-5H2,1H3,(H,15,16)(H,11,13,14)
InChIKeyVTSSKLWISUMUSE-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.80
Rot. Bonds7

About 2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 63033635) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID63033635
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCc1nc(SCCC(NC2CC2)C(=O)O)n[nH]1
InChIInChI=1S/C10H16N4O2S/c1-6-11-10(14-13-6)17-5-4-8(9(15)16)12-7-2-3-7/h7-8,12H,2-5H2,1H3,(H,15,16)(H,11,13,14)
InChIKeyVTSSKLWISUMUSE-UHFFFAOYSA-N
XLogP0.80
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 63033635) is 2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is Cc1nc(SCCC(NC2CC2)C(=O)O)n[nH]1.
What is the InChIKey of 2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is VTSSKLWISUMUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-6-11-10(14-13-6)17-5-4-8(9(15)16)12-7-2-3-7/h7-8,12H,2-5H2,1H3,(H,15,16)(H,11,13,14).
What are the key properties of 2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 256.33 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 63033635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).