2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H22N4O3S — CID 61480483

IUPAC2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCNC(=O)C(C)n1c(CCC)nnc1SCC(=O)O
InChIInChI=1S/C13H22N4O3S/c1-4-6-10-15-16-13(21-8-11(18)19)17(10)9(3)12(20)14-7-5-2/h9H,4-8H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyJRKIERMXPPSBJC-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.49
Rot. Bonds9

About 2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 61480483) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID61480483
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCCNC(=O)C(C)n1c(CCC)nnc1SCC(=O)O
InChIInChI=1S/C13H22N4O3S/c1-4-6-10-15-16-13(21-8-11(18)19)17(10)9(3)12(20)14-7-5-2/h9H,4-8H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyJRKIERMXPPSBJC-UHFFFAOYSA-N
XLogP1.49
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 61480483) is 2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCCNC(=O)C(C)n1c(CCC)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JRKIERMXPPSBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-4-6-10-15-16-13(21-8-11(18)19)17(10)9(3)12(20)14-7-5-2/h9H,4-8H2,1-3H3,(H,14,20)(H,18,19).
What are the key properties of 2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 314.41 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-oxo-1-(propylamino)propan-2-yl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61480483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).