6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline

C27H28ClN5S — CID 26280234

IUPAC6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline
SMILESC=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc3ncccc3c2)CC1
InChIInChI=1S/C27H28ClN5S/c1-2-13-33-26(30-31-27(33)34-19-21-5-3-7-24(28)17-21)22-10-14-32(15-11-22)18-20-8-9-25-23(16-20)6-4-12-29-25/h2-9,12,16-17,22H,1,10-11,13-15,18-19H2
InChIKeyHJHMFFZXGIPBFR-UHFFFAOYSA-N
MW490.08 g/mol
LogP6.34
Rot. Bonds8

About 6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline

6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline (PubChem CID 26280234) has the molecular formula C27H28ClN5S and a molecular weight of 490.08 g/mol. Its IUPAC name is 6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline
PubChem CID26280234
Molecular FormulaC27H28ClN5S
Molecular Weight490.08 g/mol
Exact Mass489.18
IUPAC Name6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline
SMILESC=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc3ncccc3c2)CC1
InChIInChI=1S/C27H28ClN5S/c1-2-13-33-26(30-31-27(33)34-19-21-5-3-7-24(28)17-21)22-10-14-32(15-11-22)18-20-8-9-25-23(16-20)6-4-12-29-25/h2-9,12,16-17,22H,1,10-11,13-15,18-19H2
InChIKeyHJHMFFZXGIPBFR-UHFFFAOYSA-N
XLogP6.34
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.08
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]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-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline?
The IUPAC name of 6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline (CID 26280234) is 6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline.
What is the SMILES notation for 6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline?
The canonical SMILES for 6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline is C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CCN(Cc2ccc3ncccc3c2)CC1.
What is the InChIKey of 6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline?
The InChIKey is HJHMFFZXGIPBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5S/c1-2-13-33-26(30-31-27(33)34-19-21-5-3-7-24(28)17-21)22-10-14-32(15-11-22)18-20-8-9-25-23(16-20)6-4-12-29-25/h2-9,12,16-17,22H,1,10-11,13-15,18-19H2.
What are the key properties of 6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline?
6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline has a molecular weight of 490.08 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]quinoline is sourced from PubChem (CID 26280234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).