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

C13H21N3O2S — CID 865740

IUPACmethyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC)nnc1C1CCCCC1
InChIInChI=1S/C13H21N3O2S/c1-3-16-12(10-7-5-4-6-8-10)14-15-13(16)19-9-11(17)18-2/h10H,3-9H2,1-2H3
InChIKeySHNYGMKKOLYBOK-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.61
Rot. Bonds5

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

methyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 865740) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID865740
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCCn1c(SCC(=O)OC)nnc1C1CCCCC1
InChIInChI=1S/C13H21N3O2S/c1-3-16-12(10-7-5-4-6-8-10)14-15-13(16)19-9-11(17)18-2/h10H,3-9H2,1-2H3
InChIKeySHNYGMKKOLYBOK-UHFFFAOYSA-N
XLogP2.61
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methylethyl 2-(4-amino-5-cyclohexyl-1,2,4-triazol-3-ylthio)acetate
CID 937930
Ethyl 2-(5-cyclohexyl-4-methyl-1,2,4-triazol-3-ylthio)acetate
CID 645850
(5-Cyclohexyl-4-ethyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid
CID 650635
(5-Cyclohexyl-4-methyl-4H-[1,2,4]triazol-3-yl-sulfanyl)acetic acid
CID 651175
2-[[5-(2-Cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6464612
2-[(5-Cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3167217
2-[[5-(4,4-Difluorocyclohexyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81929244
2-[[4-Cyclopropyl-5-(4,4-difluorocyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81929245
2-[[5-(4,4-Difluorocyclohexyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81929246
2-[[4-Methyl-5-[3-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81929247
2-[[4-Methyl-5-[4-(trifluoromethyl)cyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81929512
2-[[5-(4,4-Difluorocyclohexyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 81932560

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 865740) is methyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCn1c(SCC(=O)OC)nnc1C1CCCCC1.
What is the InChIKey of methyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is SHNYGMKKOLYBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-16-12(10-7-5-4-6-8-10)14-15-13(16)19-9-11(17)18-2/h10H,3-9H2,1-2H3.
What are the key properties of methyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
methyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 283.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 865740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).