2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

C16H20FN5OS — CID 2559014

IUPAC2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESNn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1F
InChIInChI=1S/C16H20FN5OS/c17-13-9-5-4-8-12(13)15-20-21-16(22(15)18)24-10-14(23)19-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10,18H2,(H,19,23)
InChIKeyMNVJKGIHEJJDIC-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.34
Rot. Bonds5

About 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 2559014) has the molecular formula C16H20FN5OS and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID2559014
Molecular FormulaC16H20FN5OS
Molecular Weight349.44 g/mol
Exact Mass349.14
IUPAC Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESNn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1F
InChIInChI=1S/C16H20FN5OS/c17-13-9-5-4-8-12(13)15-20-21-16(22(15)18)24-10-14(23)19-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10,18H2,(H,19,23)
InChIKeyMNVJKGIHEJJDIC-UHFFFAOYSA-N
XLogP2.34
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 2559014) is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is MNVJKGIHEJJDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5OS/c17-13-9-5-4-8-12(13)15-20-21-16(22(15)18)24-10-14(23)19-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10,18H2,(H,19,23).
What are the key properties of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 349.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 2559014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).