5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid

C12H22N4O2S — CID 55193993

IUPAC5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CCCSc1nnc(C)n1C)C(=O)O
InChIInChI=1S/C12H22N4O2S/c1-5-13-12(3,10(17)18)7-6-8-19-11-15-14-9(2)16(11)4/h13H,5-8H2,1-4H3,(H,17,18)
InChIKeyMDODIFOJVSYJBQ-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.45
Rot. Bonds8

About 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid

5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid (PubChem CID 55193993) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid
PubChem CID55193993
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid
SMILESCCNC(C)(CCCSc1nnc(C)n1C)C(=O)O
InChIInChI=1S/C12H22N4O2S/c1-5-13-12(3,10(17)18)7-6-8-19-11-15-14-9(2)16(11)4/h13H,5-8H2,1-4H3,(H,17,18)
InChIKeyMDODIFOJVSYJBQ-UHFFFAOYSA-N
XLogP1.45
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
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 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid?
The IUPAC name of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid (CID 55193993) is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid.
What is the SMILES notation for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid?
The canonical SMILES for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid is CCNC(C)(CCCSc1nnc(C)n1C)C(=O)O.
What is the InChIKey of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid?
The InChIKey is MDODIFOJVSYJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-5-13-12(3,10(17)18)7-6-8-19-11-15-14-9(2)16(11)4/h13H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid?
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid has a molecular weight of 286.40 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylpentanoic acid is sourced from PubChem (CID 55193993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).