1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone

C17H16N4OS — CID 90366811

IUPAC1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C17H16N4OS/c1-12(22)15-8-4-3-6-14(15)11-23-17-20-19-16(21(17)2)13-7-5-9-18-10-13/h3-10H,11H2,1-2H3
InChIKeyZCANTEHQGDMZMU-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.37
Rot. Bonds5

About 1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone

1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 90366811) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID90366811
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1CSc1nnc(-c2cccnc2)n1C
InChIInChI=1S/C17H16N4OS/c1-12(22)15-8-4-3-6-14(15)11-23-17-20-19-16(21(17)2)13-7-5-9-18-10-13/h3-10H,11H2,1-2H3
InChIKeyZCANTEHQGDMZMU-UHFFFAOYSA-N
XLogP3.37
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 83282745
1-(2-chlorophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 159384235
3-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 937850
N-[(2-fluorophenyl)methyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27941362
N-[2-(2-methylphenyl)ethyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27941298
N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112785080
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393678
3-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 6465711
1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 149341891
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 18075844
N-[2-(2-methoxyphenyl)ethyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18201531

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (CID 90366811) is 1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is CC(=O)c1ccccc1CSc1nnc(-c2cccnc2)n1C.
What is the InChIKey of 1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is ZCANTEHQGDMZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-12(22)15-8-4-3-6-14(15)11-23-17-20-19-16(21(17)2)13-7-5-9-18-10-13/h3-10H,11H2,1-2H3.
What are the key properties of 1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 324.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 90366811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).