(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C41H51N7O5S — CID 20693919

IUPAC(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1-n1ccnc1
InChIInChI=1S/C41H51N7O5S/c1-8-9-10-11-12-13-20-51-33-17-14-26(2)23-34(33)53-54(50)46-32-24-31(16-15-28(32)4)38-44-39-35(41(49)52-37-29(5)21-27(3)22-30(37)6)36(42-7)40(48(39)45-38)47-19-18-43-25-47/h14-19,23-25,27,29-30,37,46H,8-13,20-22H2,1-6H3,(H,44,45)
InChIKeyPJUKITRYBQKEMI-UHFFFAOYSA-N
MW753.97 g/mol
LogP9.72
Rot. Bonds16

About (2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20693919) has the molecular formula C41H51N7O5S and a molecular weight of 753.97 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20693919
Molecular FormulaC41H51N7O5S
Molecular Weight753.97 g/mol
Exact Mass753.37
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1-n1ccnc1
InChIInChI=1S/C41H51N7O5S/c1-8-9-10-11-12-13-20-51-33-17-14-26(2)23-34(33)53-54(50)46-32-24-31(16-15-28(32)4)38-44-39-35(41(49)52-37-29(5)21-27(3)22-30(37)6)36(42-7)40(48(39)45-38)47-19-18-43-25-47/h14-19,23-25,27,29-30,37,46H,8-13,20-22H2,1-6H3,(H,44,45)
InChIKeyPJUKITRYBQKEMI-UHFFFAOYSA-N
XLogP9.72
TPSA129.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.97
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-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) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20693919) is (2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(NS(=O)Oc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1-n1ccnc1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is PJUKITRYBQKEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N7O5S/c1-8-9-10-11-12-13-20-51-33-17-14-26(2)23-34(33)53-54(50)46-32-24-31(16-15-28(32)4)38-44-39-35(41(49)52-37-29(5)21-27(3)22-30(37)6)36(42-7)40(48(39)45-38)47-19-18-43-25-47/h14-19,23-25,27,29-30,37,46H,8-13,20-22H2,1-6H3,(H,44,45).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 753.97 g/mol, XLogP of 9.72, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-imidazol-1-yl-6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenoxy)sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20693919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).