3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne

C23H33FN8O — CID 142996654

IUPAC3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne
SMILESC#CCC=C.CCCC1=C(Cn2ccnc2)N=CN2N=C(CN=O)N(C)C12.[H]/N=C(\C)C(C)F
InChIInChI=1S/C14H19N7O.C5H6.C4H8FN/c1-3-4-11-12(8-20-6-5-15-9-20)16-10-21-14(11)19(2)13(18-21)7-17-22;1-3-5-4-2;1-3(5)4(2)6/h5-6,9-10,14H,3-4,7-8H2,1-2H3;1,4H,2,5H2;3,6H,1-2H3/b;;6-4+
InChIKeyUSVYGEJHPIMVRR-DDKPUMFKSA-N
MW456.57 g/mol
LogP4.21
Rot. Bonds8

About 3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne

3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne (PubChem CID 142996654) has the molecular formula C23H33FN8O and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne.

Molecular Properties

Compound Name3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne
PubChem CID142996654
Molecular FormulaC23H33FN8O
Molecular Weight456.57 g/mol
Exact Mass456.28
IUPAC Name3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne
SMILESC#CCC=C.CCCC1=C(Cn2ccnc2)N=CN2N=C(CN=O)N(C)C12.[H]/N=C(\C)C(C)F
InChIInChI=1S/C14H19N7O.C5H6.C4H8FN/c1-3-4-11-12(8-20-6-5-15-9-20)16-10-21-14(11)19(2)13(18-21)7-17-22;1-3-5-4-2;1-3(5)4(2)6/h5-6,9-10,14H,3-4,7-8H2,1-2H3;1,4H,2,5H2;3,6H,1-2H3/b;;6-4+
InChIKeyUSVYGEJHPIMVRR-DDKPUMFKSA-N
XLogP4.21
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne with MolForge

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Related Compounds

1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
CID 142996621
ethane;1-[1-[(2-ethyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]imidazol-2-yl]-2-fluoro-N-[(Z)-pent-2-enyl]ethanimine
CID 142996620
ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996712
N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine;ethane;N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide
CID 142996716
ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996732
7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine
CID 142996655

Frequently Asked Questions

What is the IUPAC name of 3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne?
The IUPAC name of 3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne (CID 142996654) is 3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne.
What is the SMILES notation for 3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne?
The canonical SMILES for 3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne is C#CCC=C.CCCC1=C(Cn2ccnc2)N=CN2N=C(CN=O)N(C)C12.[H]/N=C(\C)C(C)F.
What is the InChIKey of 3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne?
The InChIKey is USVYGEJHPIMVRR-DDKPUMFKSA-N. The full InChI is InChI=1S/C14H19N7O.C5H6.C4H8FN/c1-3-4-11-12(8-20-6-5-15-9-20)16-10-21-14(11)19(2)13(18-21)7-17-22;1-3-5-4-2;1-3(5)4(2)6/h5-6,9-10,14H,3-4,7-8H2,1-2H3;1,4H,2,5H2;3,6H,1-2H3/b;;6-4+.
What are the key properties of 3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne?
3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne has a molecular weight of 456.57 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne is sourced from PubChem (CID 142996654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).