(2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride

C12H12ClN5 — CID 169041911

IUPAC(2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride
SMILES[Cl-].[NH3+]Cc1ncnn1-c1cc2ccccc2cn1
InChIInChI=1S/C12H11N5.ClH/c13-6-12-15-8-16-17(12)11-5-9-3-1-2-4-10(9)7-14-11;/h1-5,7-8H,6,13H2;1H
InChIKeyJERGRFRDDRPKSJ-UHFFFAOYSA-N
MW261.72 g/mol
LogP-2.44
Rot. Bonds2

About (2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride

(2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride (PubChem CID 169041911) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is (2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride.

Molecular Properties

Compound Name(2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride
PubChem CID169041911
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name(2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride
SMILES[Cl-].[NH3+]Cc1ncnn1-c1cc2ccccc2cn1
InChIInChI=1S/C12H11N5.ClH/c13-6-12-15-8-16-17(12)11-5-9-3-1-2-4-10(9)7-14-11;/h1-5,7-8H,6,13H2;1H
InChIKeyJERGRFRDDRPKSJ-UHFFFAOYSA-N
XLogP-2.44
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 5-2.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(2-bromoethyl)-1,2,4-triazol-1-yl]pyridine
CID 135185425
3-[3-[3-(3-isoquinolin-3-yl-2H-imidazol-2-id-1-yl)propyl]-2H-imidazol-2-id-1-yl]isoquinoline;nickel(2+)
CID 170687333
3-(4-ethylpiperazin-1-yl)isoquinoline;hydrochloride
CID 70138752
1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 58976903
3-(1,5-dihydropyrazol-2-yl)isoquinoline
CID 89155671
6-(5-ethyl-1,2,4-triazol-1-yl)pyridin-3-amine
CID 174145326
3-indol-1-ylisoquinolin-6-amine
CID 164820532
6-(123I)iodo-3-isoindol-2-ylisoquinoline
CID 172814581
2-(2-phenyl-1,2,4-triazol-3-yl)ethanamine
CID 84661566
3-(3-chloroprop-1-enyl)isoquinoline
CID 54559719
1-phenyl-5-propyl-1,2,4-triazole
CID 130383396
1-(4-methyl-2-pyridinyl)indazole
CID 58206221

Frequently Asked Questions

What is the IUPAC name of (2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride?
The IUPAC name of (2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride (CID 169041911) is (2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride.
What is the SMILES notation for (2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride?
The canonical SMILES for (2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride is [Cl-].[NH3+]Cc1ncnn1-c1cc2ccccc2cn1.
What is the InChIKey of (2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride?
The InChIKey is JERGRFRDDRPKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5.ClH/c13-6-12-15-8-16-17(12)11-5-9-3-1-2-4-10(9)7-14-11;/h1-5,7-8H,6,13H2;1H.
What are the key properties of (2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride?
(2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride has a molecular weight of 261.72 g/mol, XLogP of -2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-isoquinolin-3-yl-1,2,4-triazol-3-yl)methylazanium chloride is sourced from PubChem (CID 169041911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).