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

C19H25FN4O2S — CID 651617

IUPACcyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)OC1CCCCC1
InChIInChI=1S/C19H25FN4O2S/c1-2-24-17(12-21-15-10-8-14(20)9-11-15)22-23-19(24)27-13-18(25)26-16-6-4-3-5-7-16/h8-11,16,21H,2-7,12-13H2,1H3
InChIKeyOEEDQEZCWMYAJS-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.02
Rot. Bonds8

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

cyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 651617) has the molecular formula C19H25FN4O2S and a molecular weight of 392.50 g/mol. Its IUPAC name is cyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID651617
Molecular FormulaC19H25FN4O2S
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC Namecyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)OC1CCCCC1
InChIInChI=1S/C19H25FN4O2S/c1-2-24-17(12-21-15-10-8-14(20)9-11-15)22-23-19(24)27-13-18(25)26-16-6-4-3-5-7-16/h8-11,16,21H,2-7,12-13H2,1H3
InChIKeyOEEDQEZCWMYAJS-UHFFFAOYSA-N
XLogP4.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-({4-ethyl-5-[(ethylthio)methyl]-4H-1,2,4-triazol-3-yl}thio)-N-(4-fluorophenyl)acetamide
CID 2231699
Cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 652595
Cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1082178
2-(5-{[(4-Fluorophenyl)amino]methyl}-4-phenyl-1,2,4-triazol-3-ylthio)acetic ac id
CID 1151080
[(2-{4-Ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetyl)-(4-fluoro-phenyl)-amino]-acetic acid ethyl ester
CID 3181189
2-[[5-[(2-Chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester
CID 649426
{5-[(3-Chloro-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid cyclohexyl ester
CID 652479
{5-[(3-Chloro-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 652528
Cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 656069
methyl [(5-{[(4-chlorophenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1206607
N-(2-fluorophenyl)-2-(4-methyl-5-{[2-(4-morpholinyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)acetamide
CID 2994176
2-[5-[(4-Fluoro-phenylamino)-methyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 3168052

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 651617) is cyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is OEEDQEZCWMYAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2S/c1-2-24-17(12-21-15-10-8-14(20)9-11-15)22-23-19(24)27-13-18(25)26-16-6-4-3-5-7-16/h8-11,16,21H,2-7,12-13H2,1H3.
What are the key properties of cyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 392.50 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 651617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).