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

C12H16IN5S — CID 102797447

IUPAC1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
SMILESCC1CN(c2n[nH]c(-c3csc(I)c3)n2)CC(C)N1
InChIInChI=1S/C12H16IN5S/c1-7-4-18(5-8(2)14-7)12-15-11(16-17-12)9-3-10(13)19-6-9/h3,6-8,14H,4-5H2,1-2H3,(H,15,16,17)
InChIKeySMJYSHCJFRHPFB-UHFFFAOYSA-N
MW389.27 g/mol
LogP2.32
Rot. Bonds2

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

1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine (PubChem CID 102797447) 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]-3,5-dimethylpiperazine.

Molecular Properties

Compound Name1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
PubChem CID102797447
Molecular FormulaC12H16IN5S
Molecular Weight389.27 g/mol
Exact Mass389.02
IUPAC Name1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
SMILESCC1CN(c2n[nH]c(-c3csc(I)c3)n2)CC(C)N1
InChIInChI=1S/C12H16IN5S/c1-7-4-18(5-8(2)14-7)12-15-11(16-17-12)9-3-10(13)19-6-9/h3,6-8,14H,4-5H2,1-2H3,(H,15,16,17)
InChIKeySMJYSHCJFRHPFB-UHFFFAOYSA-N
XLogP2.32
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 52.32
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]-N-methylpiperidin-4-amine
CID 102800470
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-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800001
1-[5-(5-fluoro-3-pyridinyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797345
1-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797405
3,5-dimethyl-1-[5-(3-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102797254
4-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-methylphenol
CID 136750843
1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797309
1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797316
5-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-methylthiadiazole
CID 136836456
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797260
1-[5-(3-ethyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797380

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine?
The IUPAC name of 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine (CID 102797447) is 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine.
What is the SMILES notation for 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine?
The canonical SMILES for 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine is CC1CN(c2n[nH]c(-c3csc(I)c3)n2)CC(C)N1.
What is the InChIKey of 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine?
The InChIKey is SMJYSHCJFRHPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN5S/c1-7-4-18(5-8(2)14-7)12-15-11(16-17-12)9-3-10(13)19-6-9/h3,6-8,14H,4-5H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine?
1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine has a molecular weight of 389.27 g/mol, XLogP of 2.32, 2 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]-3,5-dimethylpiperazine is sourced from PubChem (CID 102797447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).