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

C12H22N4O3S — CID 62882056

IUPAC2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCCn1c(SCCCC(C)(NC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C12H22N4O3S/c1-4-7-16-10(19)14-15-11(16)20-8-5-6-12(2,13-3)9(17)18/h13H,4-8H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyRKAFWMJGWLXBEI-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.92
Rot. Bonds9

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

2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (PubChem CID 62882056) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
PubChem CID62882056
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCCn1c(SCCCC(C)(NC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C12H22N4O3S/c1-4-7-16-10(19)14-15-11(16)20-8-5-6-12(2,13-3)9(17)18/h13H,4-8H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyRKAFWMJGWLXBEI-UHFFFAOYSA-N
XLogP0.92
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (CID 62882056) is 2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is CCCn1c(SCCCC(C)(NC)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The InChIKey is RKAFWMJGWLXBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-4-7-16-10(19)14-15-11(16)20-8-5-6-12(2,13-3)9(17)18/h13H,4-8H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid has a molecular weight of 302.40 g/mol, XLogP of 0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 62882056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).