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

C13H24N4O2S — CID 63466749

IUPAC5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CCCSc1nnc(C)n1C)C(=O)O
InChIInChI=1S/C13H24N4O2S/c1-5-8-14-13(3,11(18)19)7-6-9-20-12-16-15-10(2)17(12)4/h14H,5-9H2,1-4H3,(H,18,19)
InChIKeyBCXHOKZDCLWLRT-UHFFFAOYSA-N
MW300.43 g/mol
LogP1.84
Rot. Bonds9

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

5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid (PubChem CID 63466749) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid
PubChem CID63466749
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CCCSc1nnc(C)n1C)C(=O)O
InChIInChI=1S/C13H24N4O2S/c1-5-8-14-13(3,11(18)19)7-6-9-20-12-16-15-10(2)17(12)4/h14H,5-9H2,1-4H3,(H,18,19)
InChIKeyBCXHOKZDCLWLRT-UHFFFAOYSA-N
XLogP1.84
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 51.84
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-methyl-2-(propylamino)pentanoic acid?
The IUPAC name of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid (CID 63466749) is 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid.
What is the SMILES notation for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid?
The canonical SMILES for 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid is CCCNC(C)(CCCSc1nnc(C)n1C)C(=O)O.
What is the InChIKey of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid?
The InChIKey is BCXHOKZDCLWLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-5-8-14-13(3,11(18)19)7-6-9-20-12-16-15-10(2)17(12)4/h14H,5-9H2,1-4H3,(H,18,19).
What are the key properties of 5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid?
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanoic acid has a molecular weight of 300.43 g/mol, XLogP of 1.84, 9 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-methyl-2-(propylamino)pentanoic acid is sourced from PubChem (CID 63466749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).