1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine

C15H18F3N6O2S- — CID 146312925

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine
SMILESNc1nc(N2CCC(C(NS(=O)[O-])c3cccc(C(F)(F)F)c3)CC2)n[nH]1
InChIInChI=1S/C15H19F3N6O2S/c16-15(17,18)11-3-1-2-10(8-11)12(23-27(25)26)9-4-6-24(7-5-9)14-20-13(19)21-22-14/h1-3,8-9,12,23H,4-7H2,(H,25,26)(H3,19,20,21,22)/p-1
InChIKeyXXEBAYZHOPDXER-UHFFFAOYSA-M
MW403.41 g/mol
LogP1.75
Rot. Bonds5

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine

1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 146312925) has the molecular formula C15H18F3N6O2S- and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID146312925
Molecular FormulaC15H18F3N6O2S-
Molecular Weight403.41 g/mol
Exact Mass403.12
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine
SMILESNc1nc(N2CCC(C(NS(=O)[O-])c3cccc(C(F)(F)F)c3)CC2)n[nH]1
InChIInChI=1S/C15H19F3N6O2S/c16-15(17,18)11-3-1-2-10(8-11)12(23-27(25)26)9-4-6-24(7-5-9)14-20-13(19)21-22-14/h1-3,8-9,12,23H,4-7H2,(H,25,26)(H3,19,20,21,22)/p-1
InChIKeyXXEBAYZHOPDXER-UHFFFAOYSA-M
XLogP1.75
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine (CID 146312925) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine is Nc1nc(N2CCC(C(NS(=O)[O-])c3cccc(C(F)(F)F)c3)CC2)n[nH]1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is XXEBAYZHOPDXER-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19F3N6O2S/c16-15(17,18)11-3-1-2-10(8-11)12(23-27(25)26)9-4-6-24(7-5-9)14-20-13(19)21-22-14/h1-3,8-9,12,23H,4-7H2,(H,25,26)(H3,19,20,21,22)/p-1.
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 403.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 146312925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).