6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

C10H17N5O2S — CID 71162910

IUPAC6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCC(NS(=O)O)c1nnc2cc(C(C)(C)C)[nH]n12
InChIInChI=1S/C10H17N5O2S/c1-6(14-18(16)17)9-12-11-8-5-7(10(2,3)4)13-15(8)9/h5-6,13-14H,1-4H3,(H,16,17)
InChIKeyVPJCPALPAGNMPK-UHFFFAOYSA-N
MW271.35 g/mol
LogP1.14
Rot. Bonds3

About 6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 71162910) has the molecular formula C10H17N5O2S and a molecular weight of 271.35 g/mol. Its IUPAC name is 6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID71162910
Molecular FormulaC10H17N5O2S
Molecular Weight271.35 g/mol
Exact Mass271.11
IUPAC Name6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCC(NS(=O)O)c1nnc2cc(C(C)(C)C)[nH]n12
InChIInChI=1S/C10H17N5O2S/c1-6(14-18(16)17)9-12-11-8-5-7(10(2,3)4)13-15(8)9/h5-6,13-14H,1-4H3,(H,16,17)
InChIKeyVPJCPALPAGNMPK-UHFFFAOYSA-N
XLogP1.14
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 71162910) is 6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is CC(NS(=O)O)c1nnc2cc(C(C)(C)C)[nH]n12.
What is the InChIKey of 6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is VPJCPALPAGNMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2S/c1-6(14-18(16)17)9-12-11-8-5-7(10(2,3)4)13-15(8)9/h5-6,13-14H,1-4H3,(H,16,17).
What are the key properties of 6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 271.35 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 71162910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).