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

C18H24FN5OS — CID 2394983

IUPAC2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)C1CCCCC1
InChIInChI=1S/C18H24FN5OS/c1-23(14-8-3-2-4-9-14)17(25)12-26-18-22-21-16(24(18)20)11-13-7-5-6-10-15(13)19/h5-7,10,14H,2-4,8-9,11-12,20H2,1H3
InChIKeyDSJLLKPXBPJNDF-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.61
Rot. Bonds6

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

2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide (PubChem CID 2394983) has the molecular formula C18H24FN5OS and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
PubChem CID2394983
Molecular FormulaC18H24FN5OS
Molecular Weight377.49 g/mol
Exact Mass377.17
IUPAC Name2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide
SMILESCN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)C1CCCCC1
InChIInChI=1S/C18H24FN5OS/c1-23(14-8-3-2-4-9-14)17(25)12-26-18-22-21-16(24(18)20)11-13-7-5-6-10-15(13)19/h5-7,10,14H,2-4,8-9,11-12,20H2,1H3
InChIKeyDSJLLKPXBPJNDF-UHFFFAOYSA-N
XLogP2.61
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
The IUPAC name of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide (CID 2394983) is 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
The canonical SMILES for 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide is CN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)C1CCCCC1.
What is the InChIKey of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
The InChIKey is DSJLLKPXBPJNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5OS/c1-23(14-8-3-2-4-9-14)17(25)12-26-18-22-21-16(24(18)20)11-13-7-5-6-10-15(13)19/h5-7,10,14H,2-4,8-9,11-12,20H2,1H3.
What are the key properties of 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide?
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide has a molecular weight of 377.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-methylacetamide is sourced from PubChem (CID 2394983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).