4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride

C13H17ClN4 — CID 47002693

IUPAC4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride
SMILESCl.c1ccc(-c2n[nH]c(C3CCNCC3)n2)cc1
InChIInChI=1S/C13H16N4.ClH/c1-2-4-10(5-3-1)12-15-13(17-16-12)11-6-8-14-9-7-11;/h1-5,11,14H,6-9H2,(H,15,16,17);1H
InChIKeyXEWVGXTWOSQZES-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.36
Rot. Bonds2

About 4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride

4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride (PubChem CID 47002693) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride.

Molecular Properties

Compound Name4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride
PubChem CID47002693
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride
SMILESCl.c1ccc(-c2n[nH]c(C3CCNCC3)n2)cc1
InChIInChI=1S/C13H16N4.ClH/c1-2-4-10(5-3-1)12-15-13(17-16-12)11-6-8-14-9-7-11;/h1-5,11,14H,6-9H2,(H,15,16,17);1H
InChIKeyXEWVGXTWOSQZES-UHFFFAOYSA-N
XLogP2.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride?
The IUPAC name of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride (CID 47002693) is 4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride.
What is the SMILES notation for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride?
The canonical SMILES for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride is Cl.c1ccc(-c2n[nH]c(C3CCNCC3)n2)cc1.
What is the InChIKey of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride?
The InChIKey is XEWVGXTWOSQZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4.ClH/c1-2-4-10(5-3-1)12-15-13(17-16-12)11-6-8-14-9-7-11;/h1-5,11,14H,6-9H2,(H,15,16,17);1H.
What are the key properties of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride?
4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride has a molecular weight of 264.76 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine;hydrochloride is sourced from PubChem (CID 47002693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).