methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C15H25N3O2S — CID 17303381

IUPACmethyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(CCC2CCCCC2)nnc1SCC(=O)OC
InChIInChI=1S/C15H25N3O2S/c1-3-18-13(10-9-12-7-5-4-6-8-12)16-17-15(18)21-11-14(19)20-2/h12H,3-11H2,1-2H3
InChIKeyCKPBWVJWUPPGES-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.08
Rot. Bonds7

About methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 17303381) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID17303381
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Namemethyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(CCC2CCCCC2)nnc1SCC(=O)OC
InChIInChI=1S/C15H25N3O2S/c1-3-18-13(10-9-12-7-5-4-6-8-12)16-17-15(18)21-11-14(19)20-2/h12H,3-11H2,1-2H3
InChIKeyCKPBWVJWUPPGES-UHFFFAOYSA-N
XLogP3.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 17263715
2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17303377
methyl 2-[[2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 17267521
2-[[5-(cycloheptylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114458290
methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate
CID 121340222
3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole
CID 115399467
2-[[4-(3-cyclopentylpropyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106007494
2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 42902764
methyl 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3149078
methyl 2-[[2-[[5-(cyclohexylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 17304003
2-[[4-(cyclohexylmethyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371621
methyl 2-[[5-[(2,4-dimethylanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 865779

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 17303381) is methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(CCC2CCCCC2)nnc1SCC(=O)OC.
What is the InChIKey of methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CKPBWVJWUPPGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-3-18-13(10-9-12-7-5-4-6-8-12)16-17-15(18)21-11-14(19)20-2/h12H,3-11H2,1-2H3.
What are the key properties of methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 311.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 17303381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).