2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C21H20FN5O — CID 143994997

IUPAC2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNC2=CCC=C(F)C=C2)nc2nc(/C3=C/C=C\C=C/CC3)[nH]n12
InChIInChI=1S/C21H20FN5O/c22-16-9-6-10-17(12-11-16)23-14-18-13-19(28)27-21(24-18)25-20(26-27)15-7-4-2-1-3-5-8-15/h1-4,7,9-13,23H,5-6,8,14H2,(H,24,25,26)/b3-1-,4-2-,15-7+
InChIKeyUCLRIJDQXSCHNL-CXBVZZAZSA-N
MW377.42 g/mol
LogP3.49
Rot. Bonds4

About 2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 143994997) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID143994997
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNC2=CCC=C(F)C=C2)nc2nc(/C3=C/C=C\C=C/CC3)[nH]n12
InChIInChI=1S/C21H20FN5O/c22-16-9-6-10-17(12-11-16)23-14-18-13-19(28)27-21(24-18)25-20(26-27)15-7-4-2-1-3-5-8-15/h1-4,7,9-13,23H,5-6,8,14H2,(H,24,25,26)/b3-1-,4-2-,15-7+
InChIKeyUCLRIJDQXSCHNL-CXBVZZAZSA-N
XLogP3.49
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 143994997) is 2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CNC2=CCC=C(F)C=C2)nc2nc(/C3=C/C=C\C=C/CC3)[nH]n12.
What is the InChIKey of 2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UCLRIJDQXSCHNL-CXBVZZAZSA-N. The full InChI is InChI=1S/C21H20FN5O/c22-16-9-6-10-17(12-11-16)23-14-18-13-19(28)27-21(24-18)25-20(26-27)15-7-4-2-1-3-5-8-15/h1-4,7,9-13,23H,5-6,8,14H2,(H,24,25,26)/b3-1-,4-2-,15-7+.
What are the key properties of 2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 377.42 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z,5Z)-cycloocta-1,3,5-trien-1-yl]-5-[[(5-fluorocyclohepta-1,4,6-trien-1-yl)amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 143994997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).