8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline

C14H13ClN4 — CID 62952942

IUPAC8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline
SMILESCc1ccc2cccc(-n3cc(CCCl)nn3)c2n1
InChIInChI=1S/C14H13ClN4/c1-10-5-6-11-3-2-4-13(14(11)16-10)19-9-12(7-8-15)17-18-19/h2-6,9H,7-8H2,1H3
InChIKeyWJETYIWDJLBEQF-UHFFFAOYSA-N
MW272.74 g/mol
LogP2.91
Rot. Bonds3

About 8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline

8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline (PubChem CID 62952942) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline.

Molecular Properties

Compound Name8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline
PubChem CID62952942
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline
SMILESCc1ccc2cccc(-n3cc(CCCl)nn3)c2n1
InChIInChI=1S/C14H13ClN4/c1-10-5-6-11-3-2-4-13(14(11)16-10)19-9-12(7-8-15)17-18-19/h2-6,9H,7-8H2,1H3
InChIKeyWJETYIWDJLBEQF-UHFFFAOYSA-N
XLogP2.91
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline?
The IUPAC name of 8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline (CID 62952942) is 8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline.
What is the SMILES notation for 8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline?
The canonical SMILES for 8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline is Cc1ccc2cccc(-n3cc(CCCl)nn3)c2n1.
What is the InChIKey of 8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline?
The InChIKey is WJETYIWDJLBEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-10-5-6-11-3-2-4-13(14(11)16-10)19-9-12(7-8-15)17-18-19/h2-6,9H,7-8H2,1H3.
What are the key properties of 8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline?
8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline has a molecular weight of 272.74 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-chloroethyl)triazol-1-yl]-2-methylquinoline is sourced from PubChem (CID 62952942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).