5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline

C21H17ClN4S — CID 38866549

IUPAC5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
SMILESC=CCn1c(SCc2ccc(Cl)c3cccnc23)nnc1-c1ccccc1
InChIInChI=1S/C21H17ClN4S/c1-2-13-26-20(15-7-4-3-5-8-15)24-25-21(26)27-14-16-10-11-18(22)17-9-6-12-23-19(16)17/h2-12H,1,13-14H2
InChIKeyBVBRFFDZFWWGDJ-UHFFFAOYSA-N
MW392.92 g/mol
LogP5.62
Rot. Bonds6

About 5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline

5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline (PubChem CID 38866549) has the molecular formula C21H17ClN4S and a molecular weight of 392.92 g/mol. Its IUPAC name is 5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline.

Molecular Properties

Compound Name5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
PubChem CID38866549
Molecular FormulaC21H17ClN4S
Molecular Weight392.92 g/mol
Exact Mass392.09
IUPAC Name5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
SMILESC=CCn1c(SCc2ccc(Cl)c3cccnc23)nnc1-c1ccccc1
InChIInChI=1S/C21H17ClN4S/c1-2-13-26-20(15-7-4-3-5-8-15)24-25-21(26)27-14-16-10-11-18(22)17-9-6-12-23-19(16)17/h2-12H,1,13-14H2
InChIKeyBVBRFFDZFWWGDJ-UHFFFAOYSA-N
XLogP5.62
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.92
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310
5-chloro-8-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 43075295
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7201941
4-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 24720375
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2048259
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 7168878
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729459
3-[(2,6-difluorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3892653
1-[(5-chloroquinolin-8-yl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline
CID 38869896
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729282
3-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 37056227

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline?
The IUPAC name of 5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline (CID 38866549) is 5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline.
What is the SMILES notation for 5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline?
The canonical SMILES for 5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline is C=CCn1c(SCc2ccc(Cl)c3cccnc23)nnc1-c1ccccc1.
What is the InChIKey of 5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline?
The InChIKey is BVBRFFDZFWWGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4S/c1-2-13-26-20(15-7-4-3-5-8-15)24-25-21(26)27-14-16-10-11-18(22)17-9-6-12-23-19(16)17/h2-12H,1,13-14H2.
What are the key properties of 5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline?
5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline has a molecular weight of 392.92 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline is sourced from PubChem (CID 38866549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).