2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide

C16H29N5OS — CID 42902764

IUPAC2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CSc1nnc(CCC2CCCCC2)n1N
InChIInChI=1S/C16H29N5OS/c1-3-12(2)18-15(22)11-23-16-20-19-14(21(16)17)10-9-13-7-5-4-6-8-13/h12-13H,3-11,17H2,1-2H3,(H,18,22)
InChIKeyRXRDGIHXQZJQQZ-UHFFFAOYSA-N
MW339.51 g/mol
LogP2.51
Rot. Bonds8

About 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide

2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide (PubChem CID 42902764) has the molecular formula C16H29N5OS and a molecular weight of 339.51 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
PubChem CID42902764
Molecular FormulaC16H29N5OS
Molecular Weight339.51 g/mol
Exact Mass339.21
IUPAC Name2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CSc1nnc(CCC2CCCCC2)n1N
InChIInChI=1S/C16H29N5OS/c1-3-12(2)18-15(22)11-23-16-20-19-14(21(16)17)10-9-13-7-5-4-6-8-13/h12-13H,3-11,17H2,1-2H3,(H,18,22)
InChIKeyRXRDGIHXQZJQQZ-UHFFFAOYSA-N
XLogP2.51
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 52.51
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-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The IUPAC name of 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide (CID 42902764) is 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The canonical SMILES for 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide is CCC(C)NC(=O)CSc1nnc(CCC2CCCCC2)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
The InChIKey is RXRDGIHXQZJQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS/c1-3-12(2)18-15(22)11-23-16-20-19-14(21(16)17)10-9-13-7-5-4-6-8-13/h12-13H,3-11,17H2,1-2H3,(H,18,22).
What are the key properties of 2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide?
2-[[4-amino-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide has a molecular weight of 339.51 g/mol, XLogP of 2.51, 8 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-cyclohexylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide is sourced from PubChem (CID 42902764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).