4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride

C13H18Cl2N4 — CID 126851857

IUPAC4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride
SMILESCl.Cl.c1ccc(-n2cnnc2C2CCNCC2)cc1
InChIInChI=1S/C13H16N4.2ClH/c1-2-4-12(5-3-1)17-10-15-16-13(17)11-6-8-14-9-7-11;;/h1-5,10-11,14H,6-9H2;2*1H
InChIKeyPMKCRLPBRYLFBF-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.58
Rot. Bonds2

About 4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride

4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride (PubChem CID 126851857) has the molecular formula C13H18Cl2N4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride.

Molecular Properties

Compound Name4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride
PubChem CID126851857
Molecular FormulaC13H18Cl2N4
Molecular Weight301.22 g/mol
Exact Mass300.09
IUPAC Name4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride
SMILESCl.Cl.c1ccc(-n2cnnc2C2CCNCC2)cc1
InChIInChI=1S/C13H16N4.2ClH/c1-2-4-12(5-3-1)17-10-15-16-13(17)11-6-8-14-9-7-11;;/h1-5,10-11,14H,6-9H2;2*1H
InChIKeyPMKCRLPBRYLFBF-UHFFFAOYSA-N
XLogP2.58
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride?
The IUPAC name of 4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride (CID 126851857) is 4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride.
What is the SMILES notation for 4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride?
The canonical SMILES for 4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride is Cl.Cl.c1ccc(-n2cnnc2C2CCNCC2)cc1.
What is the InChIKey of 4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride?
The InChIKey is PMKCRLPBRYLFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4.2ClH/c1-2-4-12(5-3-1)17-10-15-16-13(17)11-6-8-14-9-7-11;;/h1-5,10-11,14H,6-9H2;2*1H.
What are the key properties of 4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride?
4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride has a molecular weight of 301.22 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride is sourced from PubChem (CID 126851857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).