2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

C10H18N4O3S — CID 55144753

IUPAC2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCCn1c(SCCC(NC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H18N4O3S/c1-3-5-14-9(17)12-13-10(14)18-6-4-7(11-2)8(15)16/h7,11H,3-6H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyARKBTTYUMNLERL-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.14
Rot. Bonds8

About 2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 55144753) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID55144753
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Name2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCCn1c(SCCC(NC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H18N4O3S/c1-3-5-14-9(17)12-13-10(14)18-6-4-7(11-2)8(15)16/h7,11H,3-6H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyARKBTTYUMNLERL-UHFFFAOYSA-N
XLogP0.14
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 55144753) is 2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CCCn1c(SCCC(NC)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is ARKBTTYUMNLERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-3-5-14-9(17)12-13-10(14)18-6-4-7(11-2)8(15)16/h7,11H,3-6H2,1-2H3,(H,12,17)(H,15,16).
What are the key properties of 2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 274.35 g/mol, XLogP of 0.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 55144753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).