(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C32H38N6O4S — CID 21340169

IUPAC(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N(C)C)c(NS(=O)Oc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C32H38N6O4S/c1-18-9-10-20(3)27(15-18)42-43(40)36-24-16-23(11-12-26(24)37(7)8)30-34-31-28(25(33-6)17-38(31)35-30)32(39)41-29-21(4)13-19(2)14-22(29)5/h9-12,15-17,19,21-22,29,36H,13-14H2,1-5,7-8H3,(H,34,35)
InChIKeySGRUZOPPOLCGOZ-UHFFFAOYSA-N
MW602.76 g/mol
LogP6.86
Rot. Bonds8

About (2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340169) has the molecular formula C32H38N6O4S and a molecular weight of 602.76 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21340169
Molecular FormulaC32H38N6O4S
Molecular Weight602.76 g/mol
Exact Mass602.27
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N(C)C)c(NS(=O)Oc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C32H38N6O4S/c1-18-9-10-20(3)27(15-18)42-43(40)36-24-16-23(11-12-26(24)37(7)8)30-34-31-28(25(33-6)17-38(31)35-30)32(39)41-29-21(4)13-19(2)14-22(29)5/h9-12,15-17,19,21-22,29,36H,13-14H2,1-5,7-8H3,(H,34,35)
InChIKeySGRUZOPPOLCGOZ-UHFFFAOYSA-N
XLogP6.86
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-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-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340169) is (2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N(C)C)c(NS(=O)Oc4cc(C)ccc4C)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is SGRUZOPPOLCGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4S/c1-18-9-10-20(3)27(15-18)42-43(40)36-24-16-23(11-12-26(24)37(7)8)30-34-31-28(25(33-6)17-38(31)35-30)32(39)41-29-21(4)13-19(2)14-22(29)5/h9-12,15-17,19,21-22,29,36H,13-14H2,1-5,7-8H3,(H,34,35).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 602.76 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[4-(dimethylamino)-3-[(2,5-dimethylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).