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

C35H43ClN6O4S — CID 21340185

IUPAC(2,4,6-trimethylcyclohexyl) 5-chloro-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+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N(CC)CC)c(NS(=O)Oc4cc(C)ccc4CC)c3)[nH]n2c1Cl
InChIInChI=1S/C35H43ClN6O4S/c1-9-24-13-12-20(4)18-28(24)46-47(44)40-26-19-25(14-15-27(26)41(10-2)11-3)33-38-34-29(30(37-8)32(36)42(34)39-33)35(43)45-31-22(6)16-21(5)17-23(31)7/h12-15,18-19,21-23,31,40H,9-11,16-17H2,1-7H3,(H,38,39)
InChIKeyJGBYQIPLNINMSL-UHFFFAOYSA-N
MW679.29 g/mol
LogP8.55
Rot. Bonds11

About (2,4,6-trimethylcyclohexyl) 5-chloro-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) 5-chloro-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 21340185) has the molecular formula C35H43ClN6O4S and a molecular weight of 679.29 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-chloro-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) 5-chloro-2-[4-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21340185
Molecular FormulaC35H43ClN6O4S
Molecular Weight679.29 g/mol
Exact Mass678.28
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-chloro-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+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N(CC)CC)c(NS(=O)Oc4cc(C)ccc4CC)c3)[nH]n2c1Cl
InChIInChI=1S/C35H43ClN6O4S/c1-9-24-13-12-20(4)18-28(24)46-47(44)40-26-19-25(14-15-27(26)41(10-2)11-3)33-38-34-29(30(37-8)32(36)42(34)39-33)35(43)45-31-22(6)16-21(5)17-23(31)7/h12-15,18-19,21-23,31,40H,9-11,16-17H2,1-7H3,(H,38,39)
InChIKeyJGBYQIPLNINMSL-UHFFFAOYSA-N
XLogP8.55
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.29
LogP ≤ 58.55
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) 5-chloro-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-chloro-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) 5-chloro-2-[4-(diethylamino)-3-[(2-ethyl-5-methylphenoxy)sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21340185) is (2,4,6-trimethylcyclohexyl) 5-chloro-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) 5-chloro-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) 5-chloro-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+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(N(CC)CC)c(NS(=O)Oc4cc(C)ccc4CC)c3)[nH]n2c1Cl.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-chloro-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 JGBYQIPLNINMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43ClN6O4S/c1-9-24-13-12-20(4)18-28(24)46-47(44)40-26-19-25(14-15-27(26)41(10-2)11-3)33-38-34-29(30(37-8)32(36)42(34)39-33)35(43)45-31-22(6)16-21(5)17-23(31)7/h12-15,18-19,21-23,31,40H,9-11,16-17H2,1-7H3,(H,38,39).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-chloro-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) 5-chloro-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 679.29 g/mol, XLogP of 8.55, 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) 5-chloro-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 21340185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).