3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

C20H19N5OS — CID 2483884

IUPAC3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1ccccc1-n1c(SCc2c(C)noc2C)nnc1-c1cccnc1
InChIInChI=1S/C20H19N5OS/c1-13-7-4-5-9-18(13)25-19(16-8-6-10-21-11-16)22-23-20(25)27-12-17-14(2)24-26-15(17)3/h4-11H,12H2,1-3H3
InChIKeyGBPTUAGYOVBPJE-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.53
Rot. Bonds5

About 3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 2483884) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID2483884
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1ccccc1-n1c(SCc2c(C)noc2C)nnc1-c1cccnc1
InChIInChI=1S/C20H19N5OS/c1-13-7-4-5-9-18(13)25-19(16-8-6-10-21-11-16)22-23-20(25)27-12-17-14(2)24-26-15(17)3/h4-11H,12H2,1-3H3
InChIKeyGBPTUAGYOVBPJE-UHFFFAOYSA-N
XLogP4.53
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole with MolForge

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Related Compounds

5-Methyl-3-[3-[3-[[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
CID 23631091
2-[[4-(2-Methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084350
2-[[4-(2-Methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2079854
4-[[4-(3-Chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2083654
4-(([1,2,4]Triazolo[4,3-a]quinolin-1-ylthio)methyl)-3,5-dimethylisoxazole
CID 2190751
4-[[4-(4-Ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 2405577
2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 3244581
5-Methyl-3-[3-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
CID 23631001
5-Methyl-3-[3-[3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2-oxazole
CID 23631368
2-[[4-(2-Fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2085261
3,5-Dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 2999929
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623056

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (CID 2483884) is 3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is Cc1ccccc1-n1c(SCc2c(C)noc2C)nnc1-c1cccnc1.
What is the InChIKey of 3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is GBPTUAGYOVBPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-13-7-4-5-9-18(13)25-19(16-8-6-10-21-11-16)22-23-20(25)27-12-17-14(2)24-26-15(17)3/h4-11H,12H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 377.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 2483884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).