2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide

C17H28N4OS — CID 17404005

IUPAC2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
SMILESCC(C)c1nc(SCC(=O)NC2CC3CCC2(C)C3(C)C)n[nH]1
InChIInChI=1S/C17H28N4OS/c1-10(2)14-19-15(21-20-14)23-9-13(22)18-12-8-11-6-7-17(12,5)16(11,3)4/h10-12H,6-9H2,1-5H3,(H,18,22)(H,19,20,21)
InChIKeyLNNVXPATYBGTGT-UHFFFAOYSA-N
MW336.51 g/mol
LogP3.35
Rot. Bonds5

About 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide

2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide (PubChem CID 17404005) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide.

Molecular Properties

Compound Name2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
PubChem CID17404005
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC Name2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
SMILESCC(C)c1nc(SCC(=O)NC2CC3CCC2(C)C3(C)C)n[nH]1
InChIInChI=1S/C17H28N4OS/c1-10(2)14-19-15(21-20-14)23-9-13(22)18-12-8-11-6-7-17(12,5)16(11,3)4/h10-12H,6-9H2,1-5H3,(H,18,22)(H,19,20,21)
InChIKeyLNNVXPATYBGTGT-UHFFFAOYSA-N
XLogP3.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
The IUPAC name of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide (CID 17404005) is 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide.
What is the SMILES notation for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
The canonical SMILES for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide is CC(C)c1nc(SCC(=O)NC2CC3CCC2(C)C3(C)C)n[nH]1.
What is the InChIKey of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
The InChIKey is LNNVXPATYBGTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-10(2)14-19-15(21-20-14)23-9-13(22)18-12-8-11-6-7-17(12,5)16(11,3)4/h10-12H,6-9H2,1-5H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide has a molecular weight of 336.51 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide is sourced from PubChem (CID 17404005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).