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

C26H25N5OS — CID 46669058

IUPAC2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC1CCc2ccccc2N1C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1
InChIInChI=1S/C26H25N5OS/c1-19-13-14-21-10-5-6-12-23(21)31(19)24(32)18-33-26-29-28-25(22-11-7-15-27-16-22)30(26)17-20-8-3-2-4-9-20/h2-12,15-16,19H,13-14,17-18H2,1H3
InChIKeyYNEPVQPDCRNXDF-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.85
Rot. Bonds6

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

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 46669058) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID46669058
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCC1CCc2ccccc2N1C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1
InChIInChI=1S/C26H25N5OS/c1-19-13-14-21-10-5-6-12-23(21)31(19)24(32)18-33-26-29-28-25(22-11-7-15-27-16-22)30(26)17-20-8-3-2-4-9-20/h2-12,15-16,19H,13-14,17-18H2,1H3
InChIKeyYNEPVQPDCRNXDF-UHFFFAOYSA-N
XLogP4.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 46669058) is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is CC1CCc2ccccc2N1C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is YNEPVQPDCRNXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-19-13-14-21-10-5-6-12-23(21)31(19)24(32)18-33-26-29-28-25(22-11-7-15-27-16-22)30(26)17-20-8-3-2-4-9-20/h2-12,15-16,19H,13-14,17-18H2,1H3.
What are the key properties of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 455.59 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 46669058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).