1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H27N5O2S — CID 647082

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H27N5O2S/c1-3-27-21(15-24-18-10-12-19(30-2)13-11-18)25-26-23(27)31-16-22(29)28-14-6-8-17-7-4-5-9-20(17)28/h4-5,7,9-13,24H,3,6,8,14-16H2,1-2H3
InChIKeyLIPBXNDFGYVAQU-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.99
Rot. Bonds8

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 647082) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID647082
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C23H27N5O2S/c1-3-27-21(15-24-18-10-12-19(30-2)13-11-18)25-26-23(27)31-16-22(29)28-14-6-8-17-7-4-5-9-20(17)28/h4-5,7,9-13,24H,3,6,8,14-16H2,1-2H3
InChIKeyLIPBXNDFGYVAQU-UHFFFAOYSA-N
XLogP3.99
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 647082) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is LIPBXNDFGYVAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-3-27-21(15-24-18-10-12-19(30-2)13-11-18)25-26-23(27)31-16-22(29)28-14-6-8-17-7-4-5-9-20(17)28/h4-5,7,9-13,24H,3,6,8,14-16H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 437.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 647082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).