3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium

C10H10ClN4+ — CID 136719696

IUPAC3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium
SMILESClc1cccc(-c2[nH]nc3[n+]2CCN3)c1
InChIInChI=1S/C10H9ClN4/c11-8-3-1-2-7(6-8)9-13-14-10-12-4-5-15(9)10/h1-3,6H,4-5H2,(H,12,14)/p+1
InChIKeyPBNFMYPIWKDRCW-UHFFFAOYSA-O
MW221.67 g/mol
LogP1.44
Rot. Bonds1

About 3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium

3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium (PubChem CID 136719696) has the molecular formula C10H10ClN4+ and a molecular weight of 221.67 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium
PubChem CID136719696
Molecular FormulaC10H10ClN4+
Molecular Weight221.67 g/mol
Exact Mass221.06
IUPAC Name3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium
SMILESClc1cccc(-c2[nH]nc3[n+]2CCN3)c1
InChIInChI=1S/C10H9ClN4/c11-8-3-1-2-7(6-8)9-13-14-10-12-4-5-15(9)10/h1-3,6H,4-5H2,(H,12,14)/p+1
InChIKeyPBNFMYPIWKDRCW-UHFFFAOYSA-O
XLogP1.44
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.67
LogP ≤ 51.44
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)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
CID 136719721
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
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
6-(3-chlorophenyl)pyridin-2-amine
CID 61230327
2-(3-chlorophenyl)-6-(4-fluorophenyl)-7-methylimidazo[1,2-a]imidazole
CID 4693345
5-bromo-2-(3-chlorophenyl)imidazo[1,2-a]pyridine
CID 117133012
5-(3-chlorophenyl)-3,3-dimethyl-1,2-dihydroindole
CID 141028677
N-[[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methyl]cyclopropanamine
CID 62112694
3-chloro-2-(3-chlorophenyl)-1H-pyrrole
CID 175142678
6-(3-chlorophenyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 70291043
4-chloro-2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazine
CID 53331265

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium?
The IUPAC name of 3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium (CID 136719696) is 3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium.
What is the SMILES notation for 3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium?
The canonical SMILES for 3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium is Clc1cccc(-c2[nH]nc3[n+]2CCN3)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium?
The InChIKey is PBNFMYPIWKDRCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9ClN4/c11-8-3-1-2-7(6-8)9-13-14-10-12-4-5-15(9)10/h1-3,6H,4-5H2,(H,12,14)/p+1.
What are the key properties of 3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium?
3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium has a molecular weight of 221.67 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2,5,6,7-tetrahydroimidazo[2,1-c][1,2,4]triazol-4-ium is sourced from PubChem (CID 136719696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).