1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

C17H16N4OS — CID 2823555

IUPAC1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESC=CCn1c(SCC(C)=O)nnc1-c1ccc2ncccc2c1
InChIInChI=1S/C17H16N4OS/c1-3-9-21-16(19-20-17(21)23-11-12(2)22)14-6-7-15-13(10-14)5-4-8-18-15/h3-8,10H,1,9,11H2,2H3
InChIKeyUKLKAPGGFIVVOU-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.36
Rot. Bonds6

About 1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one

1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (PubChem CID 2823555) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
PubChem CID2823555
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILESC=CCn1c(SCC(C)=O)nnc1-c1ccc2ncccc2c1
InChIInChI=1S/C17H16N4OS/c1-3-9-21-16(19-20-17(21)23-11-12(2)22)14-6-7-15-13(10-14)5-4-8-18-15/h3-8,10H,1,9,11H2,2H3
InChIKeyUKLKAPGGFIVVOU-UHFFFAOYSA-N
XLogP3.36
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The IUPAC name of 1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one (CID 2823555) is 1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is C=CCn1c(SCC(C)=O)nnc1-c1ccc2ncccc2c1.
What is the InChIKey of 1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
The InChIKey is UKLKAPGGFIVVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-3-9-21-16(19-20-17(21)23-11-12(2)22)14-6-7-15-13(10-14)5-4-8-18-15/h3-8,10H,1,9,11H2,2H3.
What are the key properties of 1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one?
1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one has a molecular weight of 324.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-prop-2-enyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 2823555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).