2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline

C19H19Cl2N7 — CID 70685647

IUPAC2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline
SMILESClCCCc1cn(-c2cc(-n3cc(CCCCl)nn3)c3ccccc3n2)nn1
InChIInChI=1S/C19H19Cl2N7/c20-9-3-5-14-12-27(25-23-14)18-11-19(22-17-8-2-1-7-16(17)18)28-13-15(24-26-28)6-4-10-21/h1-2,7-8,11-13H,3-6,9-10H2
InChIKeySKVDCVWRCSWIKS-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.74
Rot. Bonds8

About 2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline

2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline (PubChem CID 70685647) has the molecular formula C19H19Cl2N7 and a molecular weight of 416.32 g/mol. Its IUPAC name is 2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline.

Molecular Properties

Compound Name2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline
PubChem CID70685647
Molecular FormulaC19H19Cl2N7
Molecular Weight416.32 g/mol
Exact Mass415.11
IUPAC Name2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline
SMILESClCCCc1cn(-c2cc(-n3cc(CCCCl)nn3)c3ccccc3n2)nn1
InChIInChI=1S/C19H19Cl2N7/c20-9-3-5-14-12-27(25-23-14)18-11-19(22-17-8-2-1-7-16(17)18)28-13-15(24-26-28)6-4-10-21/h1-2,7-8,11-13H,3-6,9-10H2
InChIKeySKVDCVWRCSWIKS-UHFFFAOYSA-N
XLogP3.74
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline?
The IUPAC name of 2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline (CID 70685647) is 2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline.
What is the SMILES notation for 2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline?
The canonical SMILES for 2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline is ClCCCc1cn(-c2cc(-n3cc(CCCCl)nn3)c3ccccc3n2)nn1.
What is the InChIKey of 2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline?
The InChIKey is SKVDCVWRCSWIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N7/c20-9-3-5-14-12-27(25-23-14)18-11-19(22-17-8-2-1-7-16(17)18)28-13-15(24-26-28)6-4-10-21/h1-2,7-8,11-13H,3-6,9-10H2.
What are the key properties of 2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline?
2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline has a molecular weight of 416.32 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(3-chloropropyl)triazol-1-yl]quinoline is sourced from PubChem (CID 70685647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).