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

C10H16N4O2S — CID 104603883

IUPAC2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCn1ncnc1SCCC(NC1CC1)C(=O)O
InChIInChI=1S/C10H16N4O2S/c1-14-10(11-6-12-14)17-5-4-8(9(15)16)13-7-2-3-7/h6-8,13H,2-5H2,1H3,(H,15,16)
InChIKeyOJOLSLLJFSOSAH-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.50
Rot. Bonds7

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

2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 104603883) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID104603883
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCn1ncnc1SCCC(NC1CC1)C(=O)O
InChIInChI=1S/C10H16N4O2S/c1-14-10(11-6-12-14)17-5-4-8(9(15)16)13-7-2-3-7/h6-8,13H,2-5H2,1H3,(H,15,16)
InChIKeyOJOLSLLJFSOSAH-UHFFFAOYSA-N
XLogP0.50
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 104603883) is 2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is Cn1ncnc1SCCC(NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is OJOLSLLJFSOSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-14-10(11-6-12-14)17-5-4-8(9(15)16)13-7-2-3-7/h6-8,13H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 256.33 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 104603883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).