4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline

C17H10Cl2N8 — CID 155535409

IUPAC4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline
SMILESClc1nc(Cl)c2ncn(Cc3cn(-c4ccnc5ccccc45)nn3)c2n1
InChIInChI=1S/C17H10Cl2N8/c18-15-14-16(23-17(19)22-15)26(9-21-14)7-10-8-27(25-24-10)13-5-6-20-12-4-2-1-3-11(12)13/h1-6,8-9H,7H2
InChIKeyTXBBETYGFKDYHT-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.31
Rot. Bonds3

About 4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline

4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline (PubChem CID 155535409) has the molecular formula C17H10Cl2N8 and a molecular weight of 397.23 g/mol. Its IUPAC name is 4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline.

Molecular Properties

Compound Name4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline
PubChem CID155535409
Molecular FormulaC17H10Cl2N8
Molecular Weight397.23 g/mol
Exact Mass396.04
IUPAC Name4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline
SMILESClc1nc(Cl)c2ncn(Cc3cn(-c4ccnc5ccccc45)nn3)c2n1
InChIInChI=1S/C17H10Cl2N8/c18-15-14-16(23-17(19)22-15)26(9-21-14)7-10-8-27(25-24-10)13-5-6-20-12-4-2-1-3-11(12)13/h1-6,8-9H,7H2
InChIKeyTXBBETYGFKDYHT-UHFFFAOYSA-N
XLogP3.31
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline?
The IUPAC name of 4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline (CID 155535409) is 4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline.
What is the SMILES notation for 4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline?
The canonical SMILES for 4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline is Clc1nc(Cl)c2ncn(Cc3cn(-c4ccnc5ccccc45)nn3)c2n1.
What is the InChIKey of 4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline?
The InChIKey is TXBBETYGFKDYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N8/c18-15-14-16(23-17(19)22-15)26(9-21-14)7-10-8-27(25-24-10)13-5-6-20-12-4-2-1-3-11(12)13/h1-6,8-9H,7H2.
What are the key properties of 4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline?
4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline has a molecular weight of 397.23 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,6-dichloropurin-9-yl)methyl]triazol-1-yl]quinoline is sourced from PubChem (CID 155535409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).