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

C19H25ClN4O2S — CID 652595

IUPACcyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(CNc2ccccc2Cl)nnc1SCC(=O)OC1CCCCC1
InChIInChI=1S/C19H25ClN4O2S/c1-2-24-17(12-21-16-11-7-6-10-15(16)20)22-23-19(24)27-13-18(25)26-14-8-4-3-5-9-14/h6-7,10-11,14,21H,2-5,8-9,12-13H2,1H3
InChIKeyAPQWWESOSGWSNQ-UHFFFAOYSA-N
MW408.96 g/mol
LogP4.53
Rot. Bonds8

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

cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 652595) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID652595
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Namecyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCn1c(CNc2ccccc2Cl)nnc1SCC(=O)OC1CCCCC1
InChIInChI=1S/C19H25ClN4O2S/c1-2-24-17(12-21-16-11-7-6-10-15(16)20)22-23-19(24)27-13-18(25)26-14-8-4-3-5-9-14/h6-7,10-11,14,21H,2-5,8-9,12-13H2,1H3
InChIKeyAPQWWESOSGWSNQ-UHFFFAOYSA-N
XLogP4.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

{4-Ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid cyclohexyl ester
CID 651617
Cyclohexyl 2-[[5-[(4-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1082178
{4-Benzyl-5-[(4-chloro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester
CID 645914
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-chlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3143126
{5-[(2-Chloro-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid
CID 649148
2-[(5-{2-[(2-chlorophenyl)amino]-2-oxoethyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 6495608
2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 70690526

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 652595) is cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is APQWWESOSGWSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-2-24-17(12-21-16-11-7-6-10-15(16)20)22-23-19(24)27-13-18(25)26-14-8-4-3-5-9-14/h6-7,10-11,14,21H,2-5,8-9,12-13H2,1H3.
What are the key properties of cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 408.96 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-[(2-chloroanilino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 652595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).