4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium

C8H13N4ORe- — CID 166168023

IUPAC4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium
SMILESCC(C)N1CCn2c(n[n-]c2=O)C1.[Re]
InChIInChI=1S/C8H14N4O.Re/c1-6(2)11-3-4-12-7(5-11)9-10-8(12)13;/h6H,3-5H2,1-2H3,(H,10,13);/p-1
InChIKeyHTIKUKVCWSOLSX-UHFFFAOYSA-M
MW367.43 g/mol
LogP-0.58
Rot. Bonds1

About 4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium

4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium (PubChem CID 166168023) has the molecular formula C8H13N4ORe- and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium.

Molecular Properties

Compound Name4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium
PubChem CID166168023
Molecular FormulaC8H13N4ORe-
Molecular Weight367.43 g/mol
Exact Mass368.07
IUPAC Name4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium
SMILESCC(C)N1CCn2c(n[n-]c2=O)C1.[Re]
InChIInChI=1S/C8H14N4O.Re/c1-6(2)11-3-4-12-7(5-11)9-10-8(12)13;/h6H,3-5H2,1-2H3,(H,10,13);/p-1
InChIKeyHTIKUKVCWSOLSX-UHFFFAOYSA-M
XLogP-0.58
TPSA52.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium with MolForge

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Related Compounds

7-Propan-2-yl-2,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 126737425
2,7-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 130623014
2-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 147018723
7-methyl-2-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 148633432
4-Ethyl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium
CID 153405151
Ethane;4-ethyl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium
CID 153601290
2-ethyl-7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 163429318
2,4-Dimethyl-5-[[methyl(propan-2-yl)amino]methyl]-1,2,4-triazol-3-one
CID 170127918
7-acetyl-2-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 177158791
2-Methyl-5-[(4-methylpiperazin-1-yl)methyl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 178812991
4-Ethyl-2-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-one
CID 178813459
7-[2-(diethylamino)ethyl]-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 84599376

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium?
The IUPAC name of 4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium (CID 166168023) is 4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium.
What is the SMILES notation for 4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium?
The canonical SMILES for 4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium is CC(C)N1CCn2c(n[n-]c2=O)C1.[Re].
What is the InChIKey of 4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium?
The InChIKey is HTIKUKVCWSOLSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14N4O.Re/c1-6(2)11-3-4-12-7(5-11)9-10-8(12)13;/h6H,3-5H2,1-2H3,(H,10,13);/p-1.
What are the key properties of 4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium?
4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium has a molecular weight of 367.43 g/mol, XLogP of -0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,4,7-triaza-8-azanidabicyclo[4.3.0]non-6-en-9-one;rhenium is sourced from PubChem (CID 166168023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).