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

C21H21FN4O2S — CID 1150178

IUPACcyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)OC1CCCCC1
InChIInChI=1S/C21H21FN4O2S/c22-16-8-10-17(11-9-16)26-20(15-5-4-12-23-13-15)24-25-21(26)29-14-19(27)28-18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14H2
InChIKeyGTUHFFZYFPJLQM-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.44
Rot. Bonds6

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

cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 1150178) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID1150178
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Namecyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)OC1CCCCC1
InChIInChI=1S/C21H21FN4O2S/c22-16-8-10-17(11-9-16)26-20(15-5-4-12-23-13-15)24-25-21(26)29-14-19(27)28-18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14H2
InChIKeyGTUHFFZYFPJLQM-UHFFFAOYSA-N
XLogP4.44
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

cyclohexyl 2-[(4-butyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3181235
ethyl 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1155039
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 23971306
(4-phenylphenyl) 2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 16552042
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865031
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 41152183
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7098258
cyclohexyl 2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1079512
2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 29154660
N-cyclohexyl-2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3946606
N-(1,3-benzothiazol-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150204
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 1150178) is cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C(CSc1nnc(-c2cccnc2)n1-c1ccc(F)cc1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GTUHFFZYFPJLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c22-16-8-10-17(11-9-16)26-20(15-5-4-12-23-13-15)24-25-21(26)29-14-19(27)28-18-6-2-1-3-7-18/h4-5,8-13,18H,1-3,6-7,14H2.
What are the key properties of cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 412.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[4-(4-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 1150178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).