2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide

C13H21N5OS — CID 5009448

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1n[nH]c(N)n1)C1CC2CCC1C2
InChIInChI=1S/C13H21N5OS/c1-7(10-5-8-2-3-9(10)4-8)15-11(19)6-20-13-16-12(14)17-18-13/h7-10H,2-6H2,1H3,(H,15,19)(H3,14,16,17,18)
InChIKeyIIBXVZYNVPVWPI-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.42
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide (PubChem CID 5009448) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
PubChem CID5009448
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
SMILESCC(NC(=O)CSc1n[nH]c(N)n1)C1CC2CCC1C2
InChIInChI=1S/C13H21N5OS/c1-7(10-5-8-2-3-9(10)4-8)15-11(19)6-20-13-16-12(14)17-18-13/h7-10H,2-6H2,1H3,(H,15,19)(H3,14,16,17,18)
InChIKeyIIBXVZYNVPVWPI-UHFFFAOYSA-N
XLogP1.42
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide (CID 5009448) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide is CC(NC(=O)CSc1n[nH]c(N)n1)C1CC2CCC1C2.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide?
The InChIKey is IIBXVZYNVPVWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-7(10-5-8-2-3-9(10)4-8)15-11(19)6-20-13-16-12(14)17-18-13/h7-10H,2-6H2,1H3,(H,15,19)(H3,14,16,17,18).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide has a molecular weight of 295.41 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide is sourced from PubChem (CID 5009448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).