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

C18H23ClN4O2S — CID 652479

IUPACcyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)OC1CCCCC1
InChIInChI=1S/C18H23ClN4O2S/c1-23-16(11-20-14-7-5-6-13(19)10-14)21-22-18(23)26-12-17(24)25-15-8-3-2-4-9-15/h5-7,10,15,20H,2-4,8-9,11-12H2,1H3
InChIKeyFUGNXOZPHAZONE-UHFFFAOYSA-N
MW394.93 g/mol
LogP4.05
Rot. Bonds7

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

cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 652479) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID652479
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Namecyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)OC1CCCCC1
InChIInChI=1S/C18H23ClN4O2S/c1-23-16(11-20-14-7-5-6-13(19)10-14)21-22-18(23)26-12-17(24)25-15-8-3-2-4-9-15/h5-7,10,15,20H,2-4,8-9,11-12H2,1H3
InChIKeyFUGNXOZPHAZONE-UHFFFAOYSA-N
XLogP4.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

({5-[(3-chloroanilino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetonitrile
CID 3167409
{4-Ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid cyclohexyl ester
CID 651617
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
(4-Chloro-phenyl)-[4-methyl-5-(2-piperidin-1-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-ylmethyl]-amine
CID 1156390
{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-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
3-({4-benzyl-5-[(4-chloroanilino)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)propanoic acid
CID 1151948
methyl [(5-{[(4-chlorophenyl)amino]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1206607
[5-[2-(3-Chloro-phenylamino)-thiazol-4-ylmethyl]-4-(3-methoxy-propyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid cyclohexyl ester
CID 3190578

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 652479) is cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is Cn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is FUGNXOZPHAZONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-23-16(11-20-14-7-5-6-13(19)10-14)21-22-18(23)26-12-17(24)25-15-8-3-2-4-9-15/h5-7,10,15,20H,2-4,8-9,11-12H2,1H3.
What are the key properties of cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 394.93 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 652479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).