2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C18H29N5OS — CID 155542360

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCCc1nc(SCC(=O)N2C[C@H]3CC[C@@H](C2)N(CC=C(C)C)C3)n[nH]1
InChIInChI=1S/C18H29N5OS/c1-4-16-19-18(21-20-16)25-12-17(24)23-10-14-5-6-15(11-23)22(9-14)8-7-13(2)3/h7,14-15H,4-6,8-12H2,1-3H3,(H,19,20,21)/t14-,15-/m0/s1
InChIKeyPKVSOSDRKSQLKN-GJZGRUSLSA-N
MW363.53 g/mol
LogP2.35
Rot. Bonds6

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 155542360) has the molecular formula C18H29N5OS and a molecular weight of 363.53 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID155542360
Molecular FormulaC18H29N5OS
Molecular Weight363.53 g/mol
Exact Mass363.21
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCCc1nc(SCC(=O)N2C[C@H]3CC[C@@H](C2)N(CC=C(C)C)C3)n[nH]1
InChIInChI=1S/C18H29N5OS/c1-4-16-19-18(21-20-16)25-12-17(24)23-10-14-5-6-15(11-23)22(9-14)8-7-13(2)3/h7,14-15H,4-6,8-12H2,1-3H3,(H,19,20,21)/t14-,15-/m0/s1
InChIKeyPKVSOSDRKSQLKN-GJZGRUSLSA-N
XLogP2.35
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 155542360) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CCc1nc(SCC(=O)N2C[C@H]3CC[C@@H](C2)N(CC=C(C)C)C3)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is PKVSOSDRKSQLKN-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H29N5OS/c1-4-16-19-18(21-20-16)25-12-17(24)23-10-14-5-6-15(11-23)22(9-14)8-7-13(2)3/h7,14-15H,4-6,8-12H2,1-3H3,(H,19,20,21)/t14-,15-/m0/s1.
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 363.53 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 155542360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).