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

C35H44N6O4S — CID 21340167

IUPAC(2,4,6-trimethylcyclohexyl) 2-[4-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N(CC)CC)c(NS(=O)Oc4cc(C)ccc4CC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C35H44N6O4S/c1-9-25-13-12-21(4)18-30(25)45-46(43)39-27-19-26(14-15-29(27)40(10-2)11-3)33-37-34-31(28(36-8)20-41(34)38-33)35(42)44-32-23(6)16-22(5)17-24(32)7/h12-15,18-20,22-24,32,39H,9-11,16-17H2,1-7H3,(H,37,38)
InChIKeyKKXIYZUJBDKHNA-UHFFFAOYSA-N
MW644.84 g/mol
LogP7.89
Rot. Bonds11

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

(2,4,6-trimethylcyclohexyl) 2-[4-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21340167) has the molecular formula C35H44N6O4S and a molecular weight of 644.84 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[4-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)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-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21340167
Molecular FormulaC35H44N6O4S
Molecular Weight644.84 g/mol
Exact Mass644.31
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[4-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N(CC)CC)c(NS(=O)Oc4cc(C)ccc4CC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C35H44N6O4S/c1-9-25-13-12-21(4)18-30(25)45-46(43)39-27-19-26(14-15-29(27)40(10-2)11-3)33-37-34-31(28(36-8)20-41(34)38-33)35(42)44-32-23(6)16-22(5)17-24(32)7/h12-15,18-20,22-24,32,39H,9-11,16-17H2,1-7H3,(H,37,38)
InChIKeyKKXIYZUJBDKHNA-UHFFFAOYSA-N
XLogP7.89
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 57.89
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-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)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-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)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-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340167) is (2,4,6-trimethylcyclohexyl) 2-[4-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)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-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)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-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N(CC)CC)c(NS(=O)Oc4cc(C)ccc4CC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[4-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is KKXIYZUJBDKHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O4S/c1-9-25-13-12-21(4)18-30(25)45-46(43)39-27-19-26(14-15-29(27)40(10-2)11-3)33-37-34-31(28(36-8)20-41(34)38-33)35(42)44-32-23(6)16-22(5)17-24(32)7/h12-15,18-20,22-24,32,39H,9-11,16-17H2,1-7H3,(H,37,38).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[4-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[4-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 644.84 g/mol, XLogP of 7.89, 11 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-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21340167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).