2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline

C15H14BrClN4 — CID 62395316

IUPAC2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline
SMILESCc1c(Cl)c(Cn2cc(CCBr)nn2)nc2ccccc12
InChIInChI=1S/C15H14BrClN4/c1-10-12-4-2-3-5-13(12)18-14(15(10)17)9-21-8-11(6-7-16)19-20-21/h2-5,8H,6-7,9H2,1H3
InChIKeyFNXJHEIBELDAMO-UHFFFAOYSA-N
MW365.66 g/mol
LogP3.77
Rot. Bonds4

About 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline

2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline (PubChem CID 62395316) has the molecular formula C15H14BrClN4 and a molecular weight of 365.66 g/mol. Its IUPAC name is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline.

Molecular Properties

Compound Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline
PubChem CID62395316
Molecular FormulaC15H14BrClN4
Molecular Weight365.66 g/mol
Exact Mass364.01
IUPAC Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline
SMILESCc1c(Cl)c(Cn2cc(CCBr)nn2)nc2ccccc12
InChIInChI=1S/C15H14BrClN4/c1-10-12-4-2-3-5-13(12)18-14(15(10)17)9-21-8-11(6-7-16)19-20-21/h2-5,8H,6-7,9H2,1H3
InChIKeyFNXJHEIBELDAMO-UHFFFAOYSA-N
XLogP3.77
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.66
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
CID 62394253
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine
CID 79261155
1-[(3-chloro-4-methylquinolin-2-yl)methyl]azetidin-3-amine
CID 65250174
(3-chloro-4-methylquinolin-2-yl)methyl N'-aminocarbamimidothioate
CID 77060620
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
CID 63985931
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-chloroimidazo[1,2-a]pyridine
CID 62393880
3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 62394421
4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole
CID 62395142
4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole
CID 103049589
4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole
CID 62395128
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline?
The IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline (CID 62395316) is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline.
What is the SMILES notation for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline?
The canonical SMILES for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline is Cc1c(Cl)c(Cn2cc(CCBr)nn2)nc2ccccc12.
What is the InChIKey of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline?
The InChIKey is FNXJHEIBELDAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN4/c1-10-12-4-2-3-5-13(12)18-14(15(10)17)9-21-8-11(6-7-16)19-20-21/h2-5,8H,6-7,9H2,1H3.
What are the key properties of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline?
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline has a molecular weight of 365.66 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline is sourced from PubChem (CID 62395316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).