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

C21H16ClN5 — CID 171345352

IUPAC7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine
SMILESC#Cc1ccc(-c2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)cc1
InChIInChI=1S/C21H16ClN5/c1-2-15-3-5-16(6-4-15)21-14-27(26-25-21)12-11-24-19-9-10-23-20-13-17(22)7-8-18(19)20/h1,3-10,13-14H,11-12H2,(H,23,24)
InChIKeyNFPCIRRFYAOPMG-UHFFFAOYSA-N
MW373.85 g/mol
LogP4.24
Rot. Bonds5

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

7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine (PubChem CID 171345352) has the molecular formula C21H16ClN5 and a molecular weight of 373.85 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine
PubChem CID171345352
Molecular FormulaC21H16ClN5
Molecular Weight373.85 g/mol
Exact Mass373.11
IUPAC Name7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine
SMILESC#Cc1ccc(-c2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)cc1
InChIInChI=1S/C21H16ClN5/c1-2-15-3-5-16(6-4-15)21-14-27(26-25-21)12-11-24-19-9-10-23-20-13-17(22)7-8-18(19)20/h1,3-10,13-14H,11-12H2,(H,23,24)
InChIKeyNFPCIRRFYAOPMG-UHFFFAOYSA-N
XLogP4.24
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.85
LogP ≤ 54.24
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-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine (CID 171345352) is 7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine is C#Cc1ccc(-c2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)cc1.
What is the InChIKey of 7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine?
The InChIKey is NFPCIRRFYAOPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5/c1-2-15-3-5-16(6-4-15)21-14-27(26-25-21)12-11-24-19-9-10-23-20-13-17(22)7-8-18(19)20/h1,3-10,13-14H,11-12H2,(H,23,24).
What are the key properties of 7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine?
7-chloro-N-[2-[4-(4-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine has a molecular weight of 373.85 g/mol, XLogP of 4.24, 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-ethynylphenyl)triazol-1-yl]ethyl]quinolin-4-amine is sourced from PubChem (CID 171345352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).