[1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine

C12H16IN5S — CID 102800001

IUPAC[1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(-c3csc(I)c3)n2)C1
InChIInChI=1S/C12H16IN5S/c13-10-4-9(7-19-10)11-15-12(17-16-11)18-3-1-2-8(5-14)6-18/h4,7-8H,1-3,5-6,14H2,(H,15,16,17)
InChIKeyNZORSTBLYZZSOL-UHFFFAOYSA-N
MW389.27 g/mol
LogP2.31
Rot. Bonds3

About [1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine

[1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (PubChem CID 102800001) 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]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
PubChem CID102800001
Molecular FormulaC12H16IN5S
Molecular Weight389.27 g/mol
Exact Mass389.02
IUPAC Name[1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(-c3csc(I)c3)n2)C1
InChIInChI=1S/C12H16IN5S/c13-10-4-9(7-19-10)11-15-12(17-16-11)18-3-1-2-8(5-14)6-18/h4,7-8H,1-3,5-6,14H2,(H,15,16,17)
InChIKeyNZORSTBLYZZSOL-UHFFFAOYSA-N
XLogP2.31
TPSA70.83 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 ≤ 52.31
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-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800011
[1-[5-(4-chloro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799868
[1-[5-(5-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799821
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]-N-methylpiperidin-4-amine
CID 102800470
[1-[5-(3-ethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799797
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
[1-[5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799989
[1-[5-(2,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800021
[3-[3-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]methanol
CID 102799874
[1-[5-(2-methylfuran-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799886
[1-[5-(3-methylfuran-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799956

Frequently Asked Questions

What is the IUPAC name of [1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The IUPAC name of [1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (CID 102800001) is [1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.
What is the SMILES notation for [1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The canonical SMILES for [1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is NCC1CCCN(c2n[nH]c(-c3csc(I)c3)n2)C1.
What is the InChIKey of [1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The InChIKey is NZORSTBLYZZSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN5S/c13-10-4-9(7-19-10)11-15-12(17-16-11)18-3-1-2-8(5-14)6-18/h4,7-8H,1-3,5-6,14H2,(H,15,16,17).
What are the key properties of [1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
[1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine has a molecular weight of 389.27 g/mol, XLogP of 2.31, 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]piperidin-3-yl]methanamine is sourced from PubChem (CID 102800001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).