1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C12H18N4OS — CID 133115602

IUPAC1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2C[C@@H]3CC[C@@H]2C3)n[nH]1
InChIInChI=1S/C12H18N4OS/c1-2-10-13-12(15-14-10)18-7-11(17)16-6-8-3-4-9(16)5-8/h8-9H,2-7H2,1H3,(H,13,14,15)/t8-,9-/m1/s1
InChIKeyKDABOZSBWAUSJJ-RKDXNWHRSA-N
MW266.37 g/mol
LogP1.47
Rot. Bonds4

About 1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 133115602) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID133115602
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2C[C@@H]3CC[C@@H]2C3)n[nH]1
InChIInChI=1S/C12H18N4OS/c1-2-10-13-12(15-14-10)18-7-11(17)16-6-8-3-4-9(16)5-8/h8-9H,2-7H2,1H3,(H,13,14,15)/t8-,9-/m1/s1
InChIKeyKDABOZSBWAUSJJ-RKDXNWHRSA-N
XLogP1.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 133115602) is 1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCc1nc(SCC(=O)N2C[C@@H]3CC[C@@H]2C3)n[nH]1.
What is the InChIKey of 1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is KDABOZSBWAUSJJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-2-10-13-12(15-14-10)18-7-11(17)16-6-8-3-4-9(16)5-8/h8-9H,2-7H2,1H3,(H,13,14,15)/t8-,9-/m1/s1.
What are the key properties of 1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 266.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 133115602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).