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

C13H22N4O3S — CID 62883295

IUPAC6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid
SMILESCNC(C)(CCCCSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C13H22N4O3S/c1-13(14-2,10(18)19)7-3-4-8-21-12-16-15-11(20)17(12)9-5-6-9/h9,14H,3-8H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyJKNMPRDZQGQIJJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.23
Rot. Bonds9

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

6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid (PubChem CID 62883295) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid
PubChem CID62883295
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid
SMILESCNC(C)(CCCCSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C13H22N4O3S/c1-13(14-2,10(18)19)7-3-4-8-21-12-16-15-11(20)17(12)9-5-6-9/h9,14H,3-8H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyJKNMPRDZQGQIJJ-UHFFFAOYSA-N
XLogP1.23
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.23
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 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid?
The IUPAC name of 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid (CID 62883295) is 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid.
What is the SMILES notation for 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid?
The canonical SMILES for 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid is CNC(C)(CCCCSc1n[nH]c(=O)n1C1CC1)C(=O)O.
What is the InChIKey of 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid?
The InChIKey is JKNMPRDZQGQIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-13(14-2,10(18)19)7-3-4-8-21-12-16-15-11(20)17(12)9-5-6-9/h9,14H,3-8H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid?
6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid is sourced from PubChem (CID 62883295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).