5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline

C21H23ClN4S — CID 155559592

IUPAC5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESCCCCCc1cn(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)nn1
InChIInChI=1S/C21H23ClN4S/c1-2-3-4-6-16-14-26(25-24-16)13-15-8-10-18-17(21(15)22)9-11-19(23-18)20-7-5-12-27-20/h5,7,9,11-12,14H,2-4,6,8,10,13H2,1H3
InChIKeyRYJKNVTXJRTCJE-UHFFFAOYSA-N
MW398.96 g/mol
LogP5.73
Rot. Bonds7

About 5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline

5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline (PubChem CID 155559592) has the molecular formula C21H23ClN4S and a molecular weight of 398.96 g/mol. Its IUPAC name is 5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline.

Molecular Properties

Compound Name5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline
PubChem CID155559592
Molecular FormulaC21H23ClN4S
Molecular Weight398.96 g/mol
Exact Mass398.13
IUPAC Name5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline
SMILESCCCCCc1cn(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)nn1
InChIInChI=1S/C21H23ClN4S/c1-2-3-4-6-16-14-26(25-24-16)13-15-8-10-18-17(21(15)22)9-11-19(23-18)20-7-5-12-27-20/h5,7,9,11-12,14H,2-4,6,8,10,13H2,1H3
InChIKeyRYJKNVTXJRTCJE-UHFFFAOYSA-N
XLogP5.73
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.96
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The IUPAC name of 5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline (CID 155559592) is 5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline.
What is the SMILES notation for 5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The canonical SMILES for 5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline is CCCCCc1cn(CC2=C(Cl)c3ccc(-c4cccs4)nc3CC2)nn1.
What is the InChIKey of 5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline?
The InChIKey is RYJKNVTXJRTCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4S/c1-2-3-4-6-16-14-26(25-24-16)13-15-8-10-18-17(21(15)22)9-11-19(23-18)20-7-5-12-27-20/h5,7,9,11-12,14H,2-4,6,8,10,13H2,1H3.
What are the key properties of 5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline?
5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline has a molecular weight of 398.96 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(4-pentyltriazol-1-yl)methyl]-2-thiophen-2-yl-7,8-dihydroquinoline is sourced from PubChem (CID 155559592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).