2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C25H40N4O2 — CID 20719473

IUPAC2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OCC(CCCCCC)CCCCCCCC)c2nc(C)[nH]n2c1C
InChIInChI=1S/C25H40N4O2/c1-6-8-10-12-13-15-17-21(16-14-11-9-7-2)18-31-25(30)22-23(26-5)19(3)29-24(22)27-20(4)28-29/h21H,6-18H2,1-4H3,(H,27,28)
InChIKeyQNHYPYWLOSUKTJ-UHFFFAOYSA-N
MW428.62 g/mol
LogP7.32
Rot. Bonds15

About 2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20719473) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20719473
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OCC(CCCCCC)CCCCCCCC)c2nc(C)[nH]n2c1C
InChIInChI=1S/C25H40N4O2/c1-6-8-10-12-13-15-17-21(16-14-11-9-7-2)18-31-25(30)22-23(26-5)19(3)29-24(22)27-20(4)28-29/h21H,6-18H2,1-4H3,(H,27,28)
InChIKeyQNHYPYWLOSUKTJ-UHFFFAOYSA-N
XLogP7.32
TPSA63.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 57.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of 2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20719473) is 2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for 2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for 2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OCC(CCCCCC)CCCCCCCC)c2nc(C)[nH]n2c1C.
What is the InChIKey of 2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is QNHYPYWLOSUKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-6-8-10-12-13-15-17-21(16-14-11-9-7-2)18-31-25(30)22-23(26-5)19(3)29-24(22)27-20(4)28-29/h21H,6-18H2,1-4H3,(H,27,28).
What are the key properties of 2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 428.62 g/mol, XLogP of 7.32, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-isocyano-2,5-dimethyl-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20719473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).