2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline

C18H14ClN5 — CID 8685232

IUPAC2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline
SMILESCc1ccccc1-c1nnn(Cc2cc3ccccc3nc2Cl)n1
InChIInChI=1S/C18H14ClN5/c1-12-6-2-4-8-15(12)18-21-23-24(22-18)11-14-10-13-7-3-5-9-16(13)20-17(14)19/h2-10H,11H2,1H3
InChIKeyYPWVWOKLJACOFR-UHFFFAOYSA-N
MW335.80 g/mol
LogP3.90
Rot. Bonds3

About 2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline

2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline (PubChem CID 8685232) has the molecular formula C18H14ClN5 and a molecular weight of 335.80 g/mol. Its IUPAC name is 2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline.

Molecular Properties

Compound Name2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline
PubChem CID8685232
Molecular FormulaC18H14ClN5
Molecular Weight335.80 g/mol
Exact Mass335.09
IUPAC Name2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline
SMILESCc1ccccc1-c1nnn(Cc2cc3ccccc3nc2Cl)n1
InChIInChI=1S/C18H14ClN5/c1-12-6-2-4-8-15(12)18-21-23-24(22-18)11-14-10-13-7-3-5-9-16(13)20-17(14)19/h2-10H,11H2,1H3
InChIKeyYPWVWOKLJACOFR-UHFFFAOYSA-N
XLogP3.90
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline?
The IUPAC name of 2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline (CID 8685232) is 2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline.
What is the SMILES notation for 2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline?
The canonical SMILES for 2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline is Cc1ccccc1-c1nnn(Cc2cc3ccccc3nc2Cl)n1.
What is the InChIKey of 2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline?
The InChIKey is YPWVWOKLJACOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5/c1-12-6-2-4-8-15(12)18-21-23-24(22-18)11-14-10-13-7-3-5-9-16(13)20-17(14)19/h2-10H,11H2,1H3.
What are the key properties of 2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline?
2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline has a molecular weight of 335.80 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[5-(2-methylphenyl)tetrazol-2-yl]methyl]quinoline is sourced from PubChem (CID 8685232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).