hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate

C8H15N5O3S — CID 66336779

IUPAChydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCC(C)n1c(SCCC(=O)ONN)n[nH]c1=O
InChIInChI=1S/C8H15N5O3S/c1-5(2)13-7(15)10-11-8(13)17-4-3-6(14)16-12-9/h5,12H,3-4,9H2,1-2H3,(H,10,15)
InChIKeySHFRPNJXVWTOGU-UHFFFAOYSA-N
MW261.31 g/mol
LogP-0.44
Rot. Bonds6

About hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate

hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (PubChem CID 66336779) has the molecular formula C8H15N5O3S and a molecular weight of 261.31 g/mol. Its IUPAC name is hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namehydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
PubChem CID66336779
Molecular FormulaC8H15N5O3S
Molecular Weight261.31 g/mol
Exact Mass261.09
IUPAC Namehydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
SMILESCC(C)n1c(SCCC(=O)ONN)n[nH]c1=O
InChIInChI=1S/C8H15N5O3S/c1-5(2)13-7(15)10-11-8(13)17-4-3-6(14)16-12-9/h5,12H,3-4,9H2,1-2H3,(H,10,15)
InChIKeySHFRPNJXVWTOGU-UHFFFAOYSA-N
XLogP-0.44
TPSA115.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The IUPAC name of hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate (CID 66336779) is hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate.
What is the SMILES notation for hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The canonical SMILES for hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is CC(C)n1c(SCCC(=O)ONN)n[nH]c1=O.
What is the InChIKey of hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
The InChIKey is SHFRPNJXVWTOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O3S/c1-5(2)13-7(15)10-11-8(13)17-4-3-6(14)16-12-9/h5,12H,3-4,9H2,1-2H3,(H,10,15).
What are the key properties of hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate?
hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate has a molecular weight of 261.31 g/mol, XLogP of -0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate is sourced from PubChem (CID 66336779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).