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

C14H18BrN6O2S- — CID 146312935

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine
SMILESNc1nc(N2CCC(C(NS(=O)[O-])c3ccc(Br)cc3)CC2)n[nH]1
InChIInChI=1S/C14H19BrN6O2S/c15-11-3-1-9(2-4-11)12(20-24(22)23)10-5-7-21(8-6-10)14-17-13(16)18-19-14/h1-4,10,12,20H,5-8H2,(H,22,23)(H3,16,17,18,19)/p-1
InChIKeyDOEPMWROZQFUMK-UHFFFAOYSA-M
MW414.31 g/mol
LogP1.49
Rot. Bonds5

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

1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine (PubChem CID 146312935) has the molecular formula C14H18BrN6O2S- and a molecular weight of 414.31 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine
PubChem CID146312935
Molecular FormulaC14H18BrN6O2S-
Molecular Weight414.31 g/mol
Exact Mass413.04
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine
SMILESNc1nc(N2CCC(C(NS(=O)[O-])c3ccc(Br)cc3)CC2)n[nH]1
InChIInChI=1S/C14H19BrN6O2S/c15-11-3-1-9(2-4-11)12(20-24(22)23)10-5-7-21(8-6-10)14-17-13(16)18-19-14/h1-4,10,12,20H,5-8H2,(H,22,23)(H3,16,17,18,19)/p-1
InChIKeyDOEPMWROZQFUMK-UHFFFAOYSA-M
XLogP1.49
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine (CID 146312935) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine is Nc1nc(N2CCC(C(NS(=O)[O-])c3ccc(Br)cc3)CC2)n[nH]1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine?
The InChIKey is DOEPMWROZQFUMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19BrN6O2S/c15-11-3-1-9(2-4-11)12(20-24(22)23)10-5-7-21(8-6-10)14-17-13(16)18-19-14/h1-4,10,12,20H,5-8H2,(H,22,23)(H3,16,17,18,19)/p-1.
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine has a molecular weight of 414.31 g/mol, XLogP of 1.49, 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-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine is sourced from PubChem (CID 146312935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).