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

C11H20N4O2S — CID 106807369

IUPAC2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCC(CCCSc1nncn1C)(NC)C(=O)O
InChIInChI=1S/C11H20N4O2S/c1-4-11(12-2,9(16)17)6-5-7-18-10-14-13-8-15(10)3/h8,12H,4-7H2,1-3H3,(H,16,17)
InChIKeyMGNREUKTEDRHCG-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.14
Rot. Bonds8

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

2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (PubChem CID 106807369) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
PubChem CID106807369
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCC(CCCSc1nncn1C)(NC)C(=O)O
InChIInChI=1S/C11H20N4O2S/c1-4-11(12-2,9(16)17)6-5-7-18-10-14-13-8-15(10)3/h8,12H,4-7H2,1-3H3,(H,16,17)
InChIKeyMGNREUKTEDRHCG-UHFFFAOYSA-N
XLogP1.14
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid with MolForge

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Related Compounds

2-Cyclopropyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 43172570
4-Methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 43241541
3-Methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 43241542
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 43242311
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 43242312
1-[[2-[(4-Propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 43351288
2-Methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 43618889
2-[[2-[(4-Cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylpentanoic acid
CID 43619041
(2S,3S)-3-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 61132023
(2S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 61136804
(2S,3S)-2-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 61137075
(2S)-4-methyl-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]pentanoic acid
CID 61154314

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The IUPAC name of 2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (CID 106807369) is 2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is CCC(CCCSc1nncn1C)(NC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The InChIKey is MGNREUKTEDRHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-4-11(12-2,9(16)17)6-5-7-18-10-14-13-8-15(10)3/h8,12H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid has a molecular weight of 272.37 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 106807369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).