3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine

C8H11Cl3N4 — CID 82569188

IUPAC3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine
SMILESClC(Cl)(Cl)c1n[nH]c(C2CCCNC2)n1
InChIInChI=1S/C8H11Cl3N4/c9-8(10,11)7-13-6(14-15-7)5-2-1-3-12-4-5/h5,12H,1-4H2,(H,13,14,15)
InChIKeyHOHJUGZDNHKHPX-UHFFFAOYSA-N
MW269.56 g/mol
LogP2.10
Rot. Bonds1

About 3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine

3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine (PubChem CID 82569188) has the molecular formula C8H11Cl3N4 and a molecular weight of 269.56 g/mol. Its IUPAC name is 3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine.

Molecular Properties

Compound Name3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine
PubChem CID82569188
Molecular FormulaC8H11Cl3N4
Molecular Weight269.56 g/mol
Exact Mass268.00
IUPAC Name3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine
SMILESClC(Cl)(Cl)c1n[nH]c(C2CCCNC2)n1
InChIInChI=1S/C8H11Cl3N4/c9-8(10,11)7-13-6(14-15-7)5-2-1-3-12-4-5/h5,12H,1-4H2,(H,13,14,15)
InChIKeyHOHJUGZDNHKHPX-UHFFFAOYSA-N
XLogP2.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.56
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-1H-1,2,4-triazol-5-yl)piperidine
CID 84660806
3-[2-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)propan-2-yl]piperidine
CID 83200320
3-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 82569184
5-cyclopropyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 61337129
3-[5-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
CID 105492309
2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)propan-2-amine
CID 61336979
3-(1H-1,2,4-triazol-5-yl)piperidine
CID 57004215
3-(4,5-dimethyl-1H-imidazol-2-yl)piperidine
CID 43650978
5-cyclopentyl-3-(2-methylbutan-2-yl)-1H-1,2,4-triazole
CID 62678998
2-piperidin-3-yl-1,4,5,6-tetrahydrocyclopenta[d]imidazole
CID 115018775
2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-methylpropan-1-amine
CID 165440577
3-(1H-imidazol-2-yl)piperidine
CID 13281195

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine?
The IUPAC name of 3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine (CID 82569188) is 3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine.
What is the SMILES notation for 3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine?
The canonical SMILES for 3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine is ClC(Cl)(Cl)c1n[nH]c(C2CCCNC2)n1.
What is the InChIKey of 3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine?
The InChIKey is HOHJUGZDNHKHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3N4/c9-8(10,11)7-13-6(14-15-7)5-2-1-3-12-4-5/h5,12H,1-4H2,(H,13,14,15).
What are the key properties of 3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine?
3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine has a molecular weight of 269.56 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trichloromethyl)-1H-1,2,4-triazol-5-yl]piperidine is sourced from PubChem (CID 82569188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).