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

C12H18F3N5OS — CID 2433934

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
SMILESNn1c(SCC(=O)NC2CCCCCC2)nnc1C(F)(F)F
InChIInChI=1S/C12H18F3N5OS/c13-12(14,15)10-18-19-11(20(10)16)22-7-9(21)17-8-5-3-1-2-4-6-8/h8H,1-7,16H2,(H,17,21)
InChIKeyXCTOTVLWZUWNCE-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.94
Rot. Bonds4

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide (PubChem CID 2433934) has the molecular formula C12H18F3N5OS and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
PubChem CID2433934
Molecular FormulaC12H18F3N5OS
Molecular Weight337.37 g/mol
Exact Mass337.12
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
SMILESNn1c(SCC(=O)NC2CCCCCC2)nnc1C(F)(F)F
InChIInChI=1S/C12H18F3N5OS/c13-12(14,15)10-18-19-11(20(10)16)22-7-9(21)17-8-5-3-1-2-4-6-8/h8H,1-7,16H2,(H,17,21)
InChIKeyXCTOTVLWZUWNCE-UHFFFAOYSA-N
XLogP1.94
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.94
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-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide (CID 2433934) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide is Nn1c(SCC(=O)NC2CCCCCC2)nnc1C(F)(F)F.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide?
The InChIKey is XCTOTVLWZUWNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5OS/c13-12(14,15)10-18-19-11(20(10)16)22-7-9(21)17-8-5-3-1-2-4-6-8/h8H,1-7,16H2,(H,17,21).
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide has a molecular weight of 337.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide is sourced from PubChem (CID 2433934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).