N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide

C14H19BrN6OS — CID 118182999

IUPACN-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide
SMILESNc1nc(N2CCC(CNS(=O)c3ccc(Br)cc3)CC2)n[nH]1
InChIInChI=1S/C14H19BrN6OS/c15-11-1-3-12(4-2-11)23(22)17-9-10-5-7-21(8-6-10)14-18-13(16)19-20-14/h1-4,10,17H,5-9H2,(H3,16,18,19,20)
InChIKeyRHXQDBYRAUODHG-UHFFFAOYSA-N
MW399.32 g/mol
LogP1.68
Rot. Bonds5

About N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide

N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide (PubChem CID 118182999) has the molecular formula C14H19BrN6OS and a molecular weight of 399.32 g/mol. Its IUPAC name is N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide.

Molecular Properties

Compound NameN-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide
PubChem CID118182999
Molecular FormulaC14H19BrN6OS
Molecular Weight399.32 g/mol
Exact Mass398.05
IUPAC NameN-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide
SMILESNc1nc(N2CCC(CNS(=O)c3ccc(Br)cc3)CC2)n[nH]1
InChIInChI=1S/C14H19BrN6OS/c15-11-1-3-12(4-2-11)23(22)17-9-10-5-7-21(8-6-10)14-18-13(16)19-20-14/h1-4,10,17H,5-9H2,(H3,16,18,19,20)
InChIKeyRHXQDBYRAUODHG-UHFFFAOYSA-N
XLogP1.68
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide?
The IUPAC name of N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide (CID 118182999) is N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide.
What is the SMILES notation for N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide?
The canonical SMILES for N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide is Nc1nc(N2CCC(CNS(=O)c3ccc(Br)cc3)CC2)n[nH]1.
What is the InChIKey of N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide?
The InChIKey is RHXQDBYRAUODHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6OS/c15-11-1-3-12(4-2-11)23(22)17-9-10-5-7-21(8-6-10)14-18-13(16)19-20-14/h1-4,10,17H,5-9H2,(H3,16,18,19,20).
What are the key properties of N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide?
N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide has a molecular weight of 399.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide is sourced from PubChem (CID 118182999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).