2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide

C13H21N5OS — CID 63095767

IUPAC2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide
SMILESCC(C)n1c(N)nnc1SCC(=O)N(C)C1=CCCC1
InChIInChI=1S/C13H21N5OS/c1-9(2)18-12(14)15-16-13(18)20-8-11(19)17(3)10-6-4-5-7-10/h6,9H,4-5,7-8H2,1-3H3,(H2,14,15)
InChIKeyZJBBGBHEBOEUIK-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.06
Rot. Bonds5

About 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide

2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide (PubChem CID 63095767) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide
PubChem CID63095767
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide
SMILESCC(C)n1c(N)nnc1SCC(=O)N(C)C1=CCCC1
InChIInChI=1S/C13H21N5OS/c1-9(2)18-12(14)15-16-13(18)20-8-11(19)17(3)10-6-4-5-7-10/h6,9H,4-5,7-8H2,1-3H3,(H2,14,15)
InChIKeyZJBBGBHEBOEUIK-UHFFFAOYSA-N
XLogP2.06
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide?
The IUPAC name of 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide (CID 63095767) is 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide.
What is the SMILES notation for 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide?
The canonical SMILES for 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide is CC(C)n1c(N)nnc1SCC(=O)N(C)C1=CCCC1.
What is the InChIKey of 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide?
The InChIKey is ZJBBGBHEBOEUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-9(2)18-12(14)15-16-13(18)20-8-11(19)17(3)10-6-4-5-7-10/h6,9H,4-5,7-8H2,1-3H3,(H2,14,15).
What are the key properties of 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide?
2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide has a molecular weight of 295.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide is sourced from PubChem (CID 63095767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).