1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine

C12H16IN5S — CID 102800470

IUPAC1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(c2n[nH]c(-c3csc(I)c3)n2)CC1
InChIInChI=1S/C12H16IN5S/c1-14-9-2-4-18(5-3-9)12-15-11(16-17-12)8-6-10(13)19-7-8/h6-7,9,14H,2-5H2,1H3,(H,15,16,17)
InChIKeyYTQKZNZPBMCFRP-UHFFFAOYSA-N
MW389.27 g/mol
LogP2.33
Rot. Bonds3

About 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine

1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine (PubChem CID 102800470) has the molecular formula C12H16IN5S and a molecular weight of 389.27 g/mol. Its IUPAC name is 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
PubChem CID102800470
Molecular FormulaC12H16IN5S
Molecular Weight389.27 g/mol
Exact Mass389.02
IUPAC Name1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(c2n[nH]c(-c3csc(I)c3)n2)CC1
InChIInChI=1S/C12H16IN5S/c1-14-9-2-4-18(5-3-9)12-15-11(16-17-12)8-6-10(13)19-7-8/h6-7,9,14H,2-5H2,1H3,(H,15,16,17)
InChIKeyYTQKZNZPBMCFRP-UHFFFAOYSA-N
XLogP2.33
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797447
[1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800001
1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 103400516
6-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793699
3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
CID 102800422
1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 114021099
1-[5-(2-ethylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800340
N-[[1-[5-(5-bromothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine
CID 107960297
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800349
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800385
1-[5-(3-bicyclo[3.1.0]hexanyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800438
N-methyl-1-[5-(1-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 114221763

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine (CID 102800470) is 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine is CNC1CCN(c2n[nH]c(-c3csc(I)c3)n2)CC1.
What is the InChIKey of 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine?
The InChIKey is YTQKZNZPBMCFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN5S/c1-14-9-2-4-18(5-3-9)12-15-11(16-17-12)8-6-10(13)19-7-8/h6-7,9,14H,2-5H2,1H3,(H,15,16,17).
What are the key properties of 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine?
1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine has a molecular weight of 389.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 102800470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).