heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

C17H24N4O2 — CID 155678319

IUPACheptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCCCCCCOC(=O)c1cn2ncnc(N3CC3)c2c1C
InChIInChI=1S/C17H24N4O2/c1-3-4-5-6-7-10-23-17(22)14-11-21-15(13(14)2)16(18-12-19-21)20-8-9-20/h11-12H,3-10H2,1-2H3
InChIKeyHKMPINURGUDNAW-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.98
Rot. Bonds8

About heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (PubChem CID 155678319) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.

Molecular Properties

Compound Nameheptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
PubChem CID155678319
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nameheptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
SMILESCCCCCCCOC(=O)c1cn2ncnc(N3CC3)c2c1C
InChIInChI=1S/C17H24N4O2/c1-3-4-5-6-7-10-23-17(22)14-11-21-15(13(14)2)16(18-12-19-21)20-8-9-20/h11-12H,3-10H2,1-2H3
InChIKeyHKMPINURGUDNAW-UHFFFAOYSA-N
XLogP2.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

pentyl 2,4-dimorpholin-4-ylpyrimidine-5-carboxylate
CID 154138667
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
dioctyl benzene-1,2-dicarboxylate;2H-triazole
CID 174937064
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223

Frequently Asked Questions

What is the IUPAC name of heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The IUPAC name of heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate (CID 155678319) is heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate.
What is the SMILES notation for heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The canonical SMILES for heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is CCCCCCCOC(=O)c1cn2ncnc(N3CC3)c2c1C.
What is the InChIKey of heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
The InChIKey is HKMPINURGUDNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-3-4-5-6-7-10-23-17(22)14-11-21-15(13(14)2)16(18-12-19-21)20-8-9-20/h11-12H,3-10H2,1-2H3.
What are the key properties of heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate?
heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-(aziridin-1-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate is sourced from PubChem (CID 155678319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).