N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C23H23N5OS — CID 118696823

IUPACN-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5cc(C)cs5)cc34)C2)cc1
InChIInChI=1S/C23H23N5OS/c1-15-3-5-17(6-4-15)9-24-23(29)19-10-27(11-19)22-20-8-18(12-28(20)26-14-25-22)21-7-16(2)13-30-21/h3-8,12-14,19H,9-11H2,1-2H3,(H,24,29)
InChIKeyOXTANBFFJYZLCQ-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.83
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696823) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696823
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC NameN-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5cc(C)cs5)cc34)C2)cc1
InChIInChI=1S/C23H23N5OS/c1-15-3-5-17(6-4-15)9-24-23(29)19-10-27(11-19)22-20-8-18(12-28(20)26-14-25-22)21-7-16(2)13-30-21/h3-8,12-14,19H,9-11H2,1-2H3,(H,24,29)
InChIKeyOXTANBFFJYZLCQ-UHFFFAOYSA-N
XLogP3.83
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide 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 N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696823) is N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5cc(C)cs5)cc34)C2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is OXTANBFFJYZLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-15-3-5-17(6-4-15)9-24-23(29)19-10-27(11-19)22-20-8-18(12-28(20)26-14-25-22)21-7-16(2)13-30-21/h3-8,12-14,19H,9-11H2,1-2H3,(H,24,29).
What are the key properties of N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-[6-(4-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).