2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid

C13H24N4O3S — CID 62882050

IUPAC2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
SMILESCCCn1c(SCCCCC(C)(NC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C13H24N4O3S/c1-4-8-17-11(20)15-16-12(17)21-9-6-5-7-13(2,14-3)10(18)19/h14H,4-9H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyLUBIJESVNBSLAA-UHFFFAOYSA-N
MW316.43 g/mol
LogP1.31
Rot. Bonds10

About 2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid

2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid (PubChem CID 62882050) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
PubChem CID62882050
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Name2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
SMILESCCCn1c(SCCCCC(C)(NC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C13H24N4O3S/c1-4-8-17-11(20)15-16-12(17)21-9-6-5-7-13(2,14-3)10(18)19/h14H,4-9H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyLUBIJESVNBSLAA-UHFFFAOYSA-N
XLogP1.31
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
CID 55128677
2-methyl-2-(methylamino)-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
CID 55129131
2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
CID 55129132
2-(ethylamino)-2-methyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 55129133
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)butanoic acid
CID 55129287
ethyl 5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 62882042
methyl 2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanoate
CID 62882044
methyl 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoate
CID 62882051
2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
CID 62882054
2-methyl-2-(methylamino)-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 62882056
2-(ethylamino)-2-methyl-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 62882057
2-methyl-2-(methylamino)-4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 62882063

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid (CID 62882050) is 2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid is CCCn1c(SCCCCC(C)(NC)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The InChIKey is LUBIJESVNBSLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-4-8-17-11(20)15-16-12(17)21-9-6-5-7-13(2,14-3)10(18)19/h14H,4-9H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid has a molecular weight of 316.43 g/mol, XLogP of 1.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid is sourced from PubChem (CID 62882050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).