(2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C35H43N7O4S — CID 71221519

IUPAC(2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCN(c1ccc(/N=C2\C(C#N)=C(C(=O)OC3C(C)CC(C)CC3C)c3nc(-c4ccc(C)cc4)nn32)c(C)c1)C(CN)S(C)(=O)=O
InChIInChI=1S/C35H43N7O4S/c1-8-41(29(19-37)47(7,44)45)26-13-14-28(22(4)17-26)38-33-27(18-36)30(35(43)46-31-23(5)15-21(3)16-24(31)6)34-39-32(40-42(33)34)25-11-9-20(2)10-12-25/h9-14,17,21,23-24,29,31H,8,15-16,19,37H2,1-7H3/b38-33+
InChIKeySHONKMSEGOSXPR-NNIBMBRCSA-N
MW657.84 g/mol
LogP5.20
Rot. Bonds9

About (2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 71221519) has the molecular formula C35H43N7O4S and a molecular weight of 657.84 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID71221519
Molecular FormulaC35H43N7O4S
Molecular Weight657.84 g/mol
Exact Mass657.31
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCN(c1ccc(/N=C2\C(C#N)=C(C(=O)OC3C(C)CC(C)CC3C)c3nc(-c4ccc(C)cc4)nn32)c(C)c1)C(CN)S(C)(=O)=O
InChIInChI=1S/C35H43N7O4S/c1-8-41(29(19-37)47(7,44)45)26-13-14-28(22(4)17-26)38-33-27(18-36)30(35(43)46-31-23(5)15-21(3)16-24(31)6)34-39-32(40-42(33)34)25-11-9-20(2)10-12-25/h9-14,17,21,23-24,29,31H,8,15-16,19,37H2,1-7H3/b38-33+
InChIKeySHONKMSEGOSXPR-NNIBMBRCSA-N
XLogP5.20
TPSA156.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)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-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 71221519) is (2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is CCN(c1ccc(/N=C2\C(C#N)=C(C(=O)OC3C(C)CC(C)CC3C)c3nc(-c4ccc(C)cc4)nn32)c(C)c1)C(CN)S(C)(=O)=O.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is SHONKMSEGOSXPR-NNIBMBRCSA-N. The full InChI is InChI=1S/C35H43N7O4S/c1-8-41(29(19-37)47(7,44)45)26-13-14-28(22(4)17-26)38-33-27(18-36)30(35(43)46-31-23(5)15-21(3)16-24(31)6)34-39-32(40-42(33)34)25-11-9-20(2)10-12-25/h9-14,17,21,23-24,29,31H,8,15-16,19,37H2,1-7H3/b38-33+.
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 657.84 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[4-[(2-amino-1-methylsulfonylethyl)-ethylamino]-2-methylphenyl]imino-6-cyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 71221519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).