dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate

C23H36N4O2 — CID 59066885

IUPACdodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OCCCCCCCCCCCC)c2[nH]nc(C)n2c1CCC
InChIInChI=1S/C23H36N4O2/c1-5-7-8-9-10-11-12-13-14-15-17-29-23(28)20-21(24-4)19(16-6-2)27-18(3)25-26-22(20)27/h26H,5-17H2,1-3H3
InChIKeyVGNSWAIXMZTEOH-UHFFFAOYSA-N
MW400.57 g/mol
LogP6.55
Rot. Bonds14

About dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate

dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate (PubChem CID 59066885) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Namedodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
PubChem CID59066885
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Namedodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OCCCCCCCCCCCC)c2[nH]nc(C)n2c1CCC
InChIInChI=1S/C23H36N4O2/c1-5-7-8-9-10-11-12-13-14-15-17-29-23(28)20-21(24-4)19(16-6-2)27-18(3)25-26-22(20)27/h26H,5-17H2,1-3H3
InChIKeyVGNSWAIXMZTEOH-UHFFFAOYSA-N
XLogP6.55
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate with MolForge

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Related Compounds

dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
dodecyl 2-(4-chlorophenyl)-6-isocyano-5-propan-2-yl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 59066868
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
octyl 2,4-dihydroxy-6-methylbenzoate
CID 177440161
5,6-bis(dodecoxycarbonyl)pyrazine-2,3-dicarboxylic acid
CID 20554664
ethyl tetradecyl carbonate
CID 6421505
ethyl heptadecyl carbonate
CID 6421524

Frequently Asked Questions

What is the IUPAC name of dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate?
The IUPAC name of dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate (CID 59066885) is dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate?
The canonical SMILES for dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OCCCCCCCCCCCC)c2[nH]nc(C)n2c1CCC.
What is the InChIKey of dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate?
The InChIKey is VGNSWAIXMZTEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-5-7-8-9-10-11-12-13-14-15-17-29-23(28)20-21(24-4)19(16-6-2)27-18(3)25-26-22(20)27/h26H,5-17H2,1-3H3.
What are the key properties of dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate?
dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate has a molecular weight of 400.57 g/mol, XLogP of 6.55, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 6-isocyano-3-methyl-5-propyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 59066885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).