N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C11H16N4OS — CID 6978266

IUPACN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C11H16N4OS/c16-10(5-17-11-12-6-13-15-11)14-9-4-7-1-2-8(9)3-7/h6-9H,1-5H2,(H,14,16)(H,12,13,15)/t7-,8-,9+/m1/s1
InChIKeyYGXUPRGOZCRIBN-HLTSFMKQSA-N
MW252.34 g/mol
LogP1.20
Rot. Bonds4

About N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 6978266) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID6978266
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC NameN-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C11H16N4OS/c16-10(5-17-11-12-6-13-15-11)14-9-4-7-1-2-8(9)3-7/h6-9H,1-5H2,(H,14,16)(H,12,13,15)/t7-,8-,9+/m1/s1
InChIKeyYGXUPRGOZCRIBN-HLTSFMKQSA-N
XLogP1.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 6978266) is N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)N[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is YGXUPRGOZCRIBN-HLTSFMKQSA-N. The full InChI is InChI=1S/C11H16N4OS/c16-10(5-17-11-12-6-13-15-11)14-9-4-7-1-2-8(9)3-7/h6-9H,1-5H2,(H,14,16)(H,12,13,15)/t7-,8-,9+/m1/s1.
What are the key properties of N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 252.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 6978266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).