1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline

C17H19ClN6 — CID 133452296

IUPAC1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline
SMILESCc1nc(CN2CCN(c3cc4ccccc4c(Cl)n3)CC2)n[nH]1
InChIInChI=1S/C17H19ClN6/c1-12-19-15(22-21-12)11-23-6-8-24(9-7-23)16-10-13-4-2-3-5-14(13)17(18)20-16/h2-5,10H,6-9,11H2,1H3,(H,19,21,22)
InChIKeyGURDBMZNCBKPOY-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.64
Rot. Bonds3

About 1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline

1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline (PubChem CID 133452296) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline.

Molecular Properties

Compound Name1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline
PubChem CID133452296
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline
SMILESCc1nc(CN2CCN(c3cc4ccccc4c(Cl)n3)CC2)n[nH]1
InChIInChI=1S/C17H19ClN6/c1-12-19-15(22-21-12)11-23-6-8-24(9-7-23)16-10-13-4-2-3-5-14(13)17(18)20-16/h2-5,10H,6-9,11H2,1H3,(H,19,21,22)
InChIKeyGURDBMZNCBKPOY-UHFFFAOYSA-N
XLogP2.64
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline
CID 30756568
1-chloro-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]isoquinoline
CID 134017908
6,7-dichloro-2-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]quinoxaline
CID 127805767
1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133452314
1-chloro-3-(4-methylsulfonylpiperazin-1-yl)isoquinoline
CID 30756626
2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30756630
1-(2-methylsulfonylphenyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
CID 133452338
N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide
CID 134006985
1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine
CID 130636516
5-[[4-(1-chloroisoquinolin-3-yl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 133337585
1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
CID 127265450
4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine
CID 91832881

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline?
The IUPAC name of 1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline (CID 133452296) is 1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline.
What is the SMILES notation for 1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline?
The canonical SMILES for 1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline is Cc1nc(CN2CCN(c3cc4ccccc4c(Cl)n3)CC2)n[nH]1.
What is the InChIKey of 1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline?
The InChIKey is GURDBMZNCBKPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c1-12-19-15(22-21-12)11-23-6-8-24(9-7-23)16-10-13-4-2-3-5-14(13)17(18)20-16/h2-5,10H,6-9,11H2,1H3,(H,19,21,22).
What are the key properties of 1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline?
1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline has a molecular weight of 342.83 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]isoquinoline is sourced from PubChem (CID 133452296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).