3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid

C15H25N5O3S — CID 122000614

IUPAC3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid
SMILESCSc1nnc(CCCNC(=O)NCCC(=O)O)n1C1CCCC1
InChIInChI=1S/C15H25N5O3S/c1-24-15-19-18-12(20(15)11-5-2-3-6-11)7-4-9-16-14(23)17-10-8-13(21)22/h11H,2-10H2,1H3,(H,21,22)(H2,16,17,23)
InChIKeyJETHLNIXXSEJNG-UHFFFAOYSA-N
MW355.46 g/mol
LogP1.82
Rot. Bonds9

About 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid

3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid (PubChem CID 122000614) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid
PubChem CID122000614
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC Name3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid
SMILESCSc1nnc(CCCNC(=O)NCCC(=O)O)n1C1CCCC1
InChIInChI=1S/C15H25N5O3S/c1-24-15-19-18-12(20(15)11-5-2-3-6-11)7-4-9-16-14(23)17-10-8-13(21)22/h11H,2-10H2,1H3,(H,21,22)(H2,16,17,23)
InChIKeyJETHLNIXXSEJNG-UHFFFAOYSA-N
XLogP1.82
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.82
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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Related Compounds

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 51213819
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea
CID 51250456
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea
CID 55536177
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(pyridin-3-ylmethyl)urea
CID 51264550
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 51213824
1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51290563
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methoxybenzamide
CID 9050478
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-3-ylpropanamide
CID 55396180
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-2-ylpropanamide
CID 78813119
1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51250454
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]pyridine-3-carboxamide
CID 51213813
5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide
CID 9078913

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid (CID 122000614) is 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid is CSc1nnc(CCCNC(=O)NCCC(=O)O)n1C1CCCC1.
What is the InChIKey of 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid?
The InChIKey is JETHLNIXXSEJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3S/c1-24-15-19-18-12(20(15)11-5-2-3-6-11)7-4-9-16-14(23)17-10-8-13(21)22/h11H,2-10H2,1H3,(H,21,22)(H2,16,17,23).
What are the key properties of 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid?
3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid has a molecular weight of 355.46 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122000614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).