3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium

C11H12ClN4+ — CID 136719721

IUPAC3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
SMILESClc1cccc(-c2[nH]nc3[n+]2CCCN3)c1
InChIInChI=1S/C11H11ClN4/c12-9-4-1-3-8(7-9)10-14-15-11-13-5-2-6-16(10)11/h1,3-4,7H,2,5-6H2,(H,13,15)/p+1
InChIKeyGZIUKSJSYBEOSD-UHFFFAOYSA-O
MW235.70 g/mol
LogP1.83
Rot. Bonds1

About 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium

3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium (PubChem CID 136719721) has the molecular formula C11H12ClN4+ and a molecular weight of 235.70 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
PubChem CID136719721
Molecular FormulaC11H12ClN4+
Molecular Weight235.70 g/mol
Exact Mass235.07
IUPAC Name3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
SMILESClc1cccc(-c2[nH]nc3[n+]2CCCN3)c1
InChIInChI=1S/C11H11ClN4/c12-9-4-1-3-8(7-9)10-14-15-11-13-5-2-6-16(10)11/h1,3-4,7H,2,5-6H2,(H,13,15)/p+1
InChIKeyGZIUKSJSYBEOSD-UHFFFAOYSA-O
XLogP1.83
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.70
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium
CID 136719696
azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 46920429
2-(3-chlorophenyl)-5-pyrrolidin-2-ylpyrazine
CID 155988895
7-(3-chlorophenyl)-2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazine
CID 162441455
3-(3-chlorophenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135957060
2-bromo-6-(3-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 43159278
4-chloro-2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 90110675
2-[3-(3-chlorophenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 169004297
6-(3-chlorophenyl)pyridin-2-amine
CID 61230327
1-[3-(3-chlorophenyl)phenyl]ethanone
CID 4304570
3-(3-chlorophenyl)-5-cyclohexyl-1H-1,2,4-triazole
CID 61337346
2-(3-chlorophenyl)-6-(4-fluorophenyl)-7-methylimidazo[1,2-a]imidazole
CID 4693345

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?
The IUPAC name of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium (CID 136719721) is 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium.
What is the SMILES notation for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?
The canonical SMILES for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium is Clc1cccc(-c2[nH]nc3[n+]2CCCN3)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?
The InChIKey is GZIUKSJSYBEOSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11ClN4/c12-9-4-1-3-8(7-9)10-14-15-11-13-5-2-6-16(10)11/h1,3-4,7H,2,5-6H2,(H,13,15)/p+1.
What are the key properties of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium has a molecular weight of 235.70 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium is sourced from PubChem (CID 136719721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).