tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C8H16N6O2S — CID 17344941

IUPACtert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nnc(NN)n1N
InChIInChI=1S/C8H16N6O2S/c1-8(2,3)16-5(15)4-17-7-13-12-6(11-9)14(7)10/h4,9-10H2,1-3H3,(H,11,12)
InChIKeyFBWVTFJRCQOTIT-UHFFFAOYSA-N
MW260.32 g/mol
LogP-0.29
Rot. Bonds4

About tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate

tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 17344941) has the molecular formula C8H16N6O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID17344941
Molecular FormulaC8H16N6O2S
Molecular Weight260.32 g/mol
Exact Mass260.11
IUPAC Nametert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCC(C)(C)OC(=O)CSc1nnc(NN)n1N
InChIInChI=1S/C8H16N6O2S/c1-8(2,3)16-5(15)4-17-7-13-12-6(11-9)14(7)10/h4,9-10H2,1-3H3,(H,11,12)
InChIKeyFBWVTFJRCQOTIT-UHFFFAOYSA-N
XLogP-0.29
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 17344941) is tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CC(C)(C)OC(=O)CSc1nnc(NN)n1N.
What is the InChIKey of tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is FBWVTFJRCQOTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6O2S/c1-8(2,3)16-5(15)4-17-7-13-12-6(11-9)14(7)10/h4,9-10H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 260.32 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 17344941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).