2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C21H21N5OS — CID 17455797

IUPAC2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCn1c(SCC(=O)N2CC=C(c3ccccc3)CC2)nnc1-c1cccnc1
InChIInChI=1S/C21H21N5OS/c1-25-20(18-8-5-11-22-14-18)23-24-21(25)28-15-19(27)26-12-9-17(10-13-26)16-6-3-2-4-7-16/h2-9,11,14H,10,12-13,15H2,1H3
InChIKeyDMYBVJROFOCXPV-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.29
Rot. Bonds5

About 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 17455797) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID17455797
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCn1c(SCC(=O)N2CC=C(c3ccccc3)CC2)nnc1-c1cccnc1
InChIInChI=1S/C21H21N5OS/c1-25-20(18-8-5-11-22-14-18)23-24-21(25)28-15-19(27)26-12-9-17(10-13-26)16-6-3-2-4-7-16/h2-9,11,14H,10,12-13,15H2,1H3
InChIKeyDMYBVJROFOCXPV-UHFFFAOYSA-N
XLogP3.29
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17422541
1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16542346
1-(3,5-dimethylpiperidin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764728
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17453804
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41075438
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18277998
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2438222
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2111797
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 17453548
1-(azepan-1-yl)-2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3214611
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393678
1-(2-chlorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 159384235

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 17455797) is 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is Cn1c(SCC(=O)N2CC=C(c3ccccc3)CC2)nnc1-c1cccnc1.
What is the InChIKey of 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is DMYBVJROFOCXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-25-20(18-8-5-11-22-14-18)23-24-21(25)28-15-19(27)26-12-9-17(10-13-26)16-6-3-2-4-7-16/h2-9,11,14H,10,12-13,15H2,1H3.
What are the key properties of 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 391.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 17455797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).