6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline

C14H16ClFN4 — CID 119051304

IUPAC6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline
SMILESFCCn1ncnc1CN1CCCc2cc(Cl)ccc21
InChIInChI=1S/C14H16ClFN4/c15-12-3-4-13-11(8-12)2-1-6-19(13)9-14-17-10-18-20(14)7-5-16/h3-4,8,10H,1-2,5-7,9H2
InChIKeyMSTHPQCJOJLHLU-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.85
Rot. Bonds4

About 6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline

6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline (PubChem CID 119051304) has the molecular formula C14H16ClFN4 and a molecular weight of 294.76 g/mol. Its IUPAC name is 6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline
PubChem CID119051304
Molecular FormulaC14H16ClFN4
Molecular Weight294.76 g/mol
Exact Mass294.10
IUPAC Name6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline
SMILESFCCn1ncnc1CN1CCCc2cc(Cl)ccc21
InChIInChI=1S/C14H16ClFN4/c15-12-3-4-13-11(8-12)2-1-6-19(13)9-14-17-10-18-20(14)7-5-16/h3-4,8,10H,1-2,5-7,9H2
InChIKeyMSTHPQCJOJLHLU-UHFFFAOYSA-N
XLogP2.85
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline (CID 119051304) is 6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline is FCCn1ncnc1CN1CCCc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline?
The InChIKey is MSTHPQCJOJLHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4/c15-12-3-4-13-11(8-12)2-1-6-19(13)9-14-17-10-18-20(14)7-5-16/h3-4,8,10H,1-2,5-7,9H2.
What are the key properties of 6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline?
6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline has a molecular weight of 294.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 119051304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).