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

C20H25N5OS — CID 2999929

IUPAC3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSc1nnc(-c2cccnc2)n1C1CCCCC1C
InChIInChI=1S/C20H25N5OS/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/h6,8,10-11,13,18H,4-5,7,9,12H2,1-3H3
InChIKeyYIAGQNDSYSGBPC-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.99
Rot. Bonds5

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

3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 2999929) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID2999929
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSc1nnc(-c2cccnc2)n1C1CCCCC1C
InChIInChI=1S/C20H25N5OS/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/h6,8,10-11,13,18H,4-5,7,9,12H2,1-3H3
InChIKeyYIAGQNDSYSGBPC-UHFFFAOYSA-N
XLogP4.99
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-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
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
3,5-Dimethyl-4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 2483884
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
2-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4880876
2-((5-((1-methyl-1H-pyrrol-2-yl)methyl)-4-phenethyl-4H-1,2,4-triazol-3-yl)thio)-N-(5-methylisoxazol-3-yl)acetamide
CID 5308843

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (CID 2999929) is 3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-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-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is Cc1noc(C)c1CSc1nnc(-c2cccnc2)n1C1CCCCC1C.
What is the InChIKey of 3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is YIAGQNDSYSGBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/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/h6,8,10-11,13,18H,4-5,7,9,12H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-(2-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 383.52 g/mol, XLogP of 4.99, 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-methylcyclohexyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 2999929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).