(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C33H43N5O6S — CID 20751182

IUPAC(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)CNC(=O)COc3ccc(C)cc3C)[nH]n2c1SC(=C)OOCC
InChIInChI=1S/C33H43N5O6S/c1-10-42-44-24(8)45-32-28(34-9)27(33(40)43-29-21(5)14-19(3)15-22(29)6)31-36-30(37-38(31)32)23(7)16-35-26(39)17-41-25-12-11-18(2)13-20(25)4/h11-13,19,21-23,29H,8,10,14-17H2,1-7H3,(H,35,39)(H,36,37)
InChIKeyFDNMFIIYHYDHFB-UHFFFAOYSA-N
MW637.80 g/mol
LogP6.89
Rot. Bonds13

About (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20751182) has the molecular formula C33H43N5O6S and a molecular weight of 637.80 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20751182
Molecular FormulaC33H43N5O6S
Molecular Weight637.80 g/mol
Exact Mass637.29
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)CNC(=O)COc3ccc(C)cc3C)[nH]n2c1SC(=C)OOCC
InChIInChI=1S/C33H43N5O6S/c1-10-42-44-24(8)45-32-28(34-9)27(33(40)43-29-21(5)14-19(3)15-22(29)6)31-36-30(37-38(31)32)23(7)16-35-26(39)17-41-25-12-11-18(2)13-20(25)4/h11-13,19,21-23,29H,8,10,14-17H2,1-7H3,(H,35,39)(H,36,37)
InChIKeyFDNMFIIYHYDHFB-UHFFFAOYSA-N
XLogP6.89
TPSA120.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.80
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20751182) is (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(C(C)CNC(=O)COc3ccc(C)cc3C)[nH]n2c1SC(=C)OOCC.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is FDNMFIIYHYDHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O6S/c1-10-42-44-24(8)45-32-28(34-9)27(33(40)43-29-21(5)14-19(3)15-22(29)6)31-36-30(37-38(31)32)23(7)16-35-26(39)17-41-25-12-11-18(2)13-20(25)4/h11-13,19,21-23,29H,8,10,14-17H2,1-7H3,(H,35,39)(H,36,37).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 637.80 g/mol, XLogP of 6.89, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[1-[[2-(2,4-dimethylphenoxy)acetyl]amino]propan-2-yl]-5-(1-ethylperoxyethenylsulfanyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20751182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).