7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine

C21H15ClFN5 — CID 171343102

IUPAC7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine
SMILESC#Cc1ccc(-c2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)cc1F
InChIInChI=1S/C21H15ClFN5/c1-2-14-3-4-15(11-18(14)23)21-13-28(27-26-21)10-9-25-19-7-8-24-20-12-16(22)5-6-17(19)20/h1,3-8,11-13H,9-10H2,(H,24,25)
InChIKeyDAVXPEZGPVPCQD-UHFFFAOYSA-N
MW391.84 g/mol
LogP4.38
Rot. Bonds5

About 7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine

7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine (PubChem CID 171343102) has the molecular formula C21H15ClFN5 and a molecular weight of 391.84 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine
PubChem CID171343102
Molecular FormulaC21H15ClFN5
Molecular Weight391.84 g/mol
Exact Mass391.10
IUPAC Name7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine
SMILESC#Cc1ccc(-c2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)cc1F
InChIInChI=1S/C21H15ClFN5/c1-2-14-3-4-15(11-18(14)23)21-13-28(27-26-21)10-9-25-19-7-8-24-20-12-16(22)5-6-17(19)20/h1,3-8,11-13H,9-10H2,(H,24,25)
InChIKeyDAVXPEZGPVPCQD-UHFFFAOYSA-N
XLogP4.38
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine (CID 171343102) is 7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine is C#Cc1ccc(-c2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)cc1F.
What is the InChIKey of 7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine?
The InChIKey is DAVXPEZGPVPCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5/c1-2-14-3-4-15(11-18(14)23)21-13-28(27-26-21)10-9-25-19-7-8-24-20-12-16(22)5-6-17(19)20/h1,3-8,11-13H,9-10H2,(H,24,25).
What are the key properties of 7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine?
7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine has a molecular weight of 391.84 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[4-(4-ethynyl-3-fluorophenyl)triazol-1-yl]ethyl]quinolin-4-amine is sourced from PubChem (CID 171343102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).