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

C15H21BrN6O2S — CID 146312951

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine
SMILESCC1CN(c2n[nH]c(N)n2)CCC1C(NS(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN6O2S/c1-9-8-22(15-18-14(17)19-20-15)7-6-12(9)13(21-25(23)24)10-2-4-11(16)5-3-10/h2-5,9,12-13,21H,6-8H2,1H3,(H,23,24)(H3,17,18,19,20)
InChIKeyZXHNKBYBCVXQSH-UHFFFAOYSA-N
MW429.34 g/mol
LogP2.08
Rot. Bonds5

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

1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine (PubChem CID 146312951) has the molecular formula C15H21BrN6O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine
PubChem CID146312951
Molecular FormulaC15H21BrN6O2S
Molecular Weight429.34 g/mol
Exact Mass428.06
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine
SMILESCC1CN(c2n[nH]c(N)n2)CCC1C(NS(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN6O2S/c1-9-8-22(15-18-14(17)19-20-15)7-6-12(9)13(21-25(23)24)10-2-4-11(16)5-3-10/h2-5,9,12-13,21H,6-8H2,1H3,(H,23,24)(H3,17,18,19,20)
InChIKeyZXHNKBYBCVXQSH-UHFFFAOYSA-N
XLogP2.08
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine
CID 146312935
N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide
CID 118165459
N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide
CID 118182999
3-(3,4-dimethylpyrrolidin-1-yl)-1H-1,2,4-triazol-5-amine
CID 79187063
3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 118165244
N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide
CID 145105626
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine
CID 118165764
[1-(5-amino-1H-1,2,4-triazol-3-yl)pyrrolidin-3-yl]methanol
CID 112629409
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride
CID 122602630
acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride
CID 158862317
1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(sulfinatoamino)-[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 146312925
3-[4-[3-(4-chlorophenyl)butyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 149290998

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine (CID 146312951) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine is CC1CN(c2n[nH]c(N)n2)CCC1C(NS(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine?
The InChIKey is ZXHNKBYBCVXQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6O2S/c1-9-8-22(15-18-14(17)19-20-15)7-6-12(9)13(21-25(23)24)10-2-4-11(16)5-3-10/h2-5,9,12-13,21H,6-8H2,1H3,(H,23,24)(H3,17,18,19,20).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine has a molecular weight of 429.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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)-(sulfinoamino)methyl]-3-methylpiperidine is sourced from PubChem (CID 146312951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).