4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole

C14H25N3O2S — CID 128597566

IUPAC4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole
SMILESCCn1c(C)nnc1CS(=O)(=O)CC1(C)CCCCC1
InChIInChI=1S/C14H25N3O2S/c1-4-17-12(2)15-16-13(17)10-20(18,19)11-14(3)8-6-5-7-9-14/h4-11H2,1-3H3
InChIKeyAGWZUERJRAGAQI-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.49
Rot. Bonds5

About 4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole

4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole (PubChem CID 128597566) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole
PubChem CID128597566
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole
SMILESCCn1c(C)nnc1CS(=O)(=O)CC1(C)CCCCC1
InChIInChI=1S/C14H25N3O2S/c1-4-17-12(2)15-16-13(17)10-20(18,19)11-14(3)8-6-5-7-9-14/h4-11H2,1-3H3
InChIKeyAGWZUERJRAGAQI-UHFFFAOYSA-N
XLogP2.49
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 61376675
1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentan-1-amine
CID 61377993
2-[1-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
CID 61376083
3-[(3-bromophenyl)sulfonylmethyl]-4-ethyl-5-methyl-1,2,4-triazole
CID 84595713
ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472710
4-ethyl-5-(1-methylcyclohexyl)-1,2,4-triazole-3-sulfonyl chloride
CID 106829481
1-(4,5-dimethyl-1,2,4-triazol-3-yl)-N-[(1-methylcyclopentyl)methyl]methanamine
CID 63822774
[1-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]methanol
CID 111103310
[4-ethyl-5-(1-methylcyclopentyl)-1,2,4-triazol-3-yl]methanol
CID 115396722
methyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79734293
1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethanamine
CID 61376647
cyclohexyl-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methanamine
CID 61377042

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole (CID 128597566) is 4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole is CCn1c(C)nnc1CS(=O)(=O)CC1(C)CCCCC1.
What is the InChIKey of 4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole?
The InChIKey is AGWZUERJRAGAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-4-17-12(2)15-16-13(17)10-20(18,19)11-14(3)8-6-5-7-9-14/h4-11H2,1-3H3.
What are the key properties of 4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole?
4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole has a molecular weight of 299.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-5-[(1-methylcyclohexyl)methylsulfonylmethyl]-1,2,4-triazole is sourced from PubChem (CID 128597566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).