N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

C19H17N5OS — CID 90864949

IUPACN-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4ccccc4C)n3)nc2c1
InChIInChI=1S/C19H17N5OS/c1-12-5-3-4-6-14(12)16-10-21-24-19(23-16)20-11-18-22-15-9-13(25-2)7-8-17(15)26-18/h3-10H,11H2,1-2H3,(H,20,23,24)
InChIKeyLEZATQUZKYLZAS-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.08
Rot. Bonds5

About N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine (PubChem CID 90864949) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
PubChem CID90864949
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC NameN-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
SMILESCOc1ccc2sc(CNc3nncc(-c4ccccc4C)n3)nc2c1
InChIInChI=1S/C19H17N5OS/c1-12-5-3-4-6-14(12)16-10-21-24-19(23-16)20-11-18-22-15-9-13(25-2)7-8-17(15)26-18/h3-10H,11H2,1-2H3,(H,20,23,24)
InChIKeyLEZATQUZKYLZAS-UHFFFAOYSA-N
XLogP4.08
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine 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-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine?
The IUPAC name of N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine (CID 90864949) is N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine is COc1ccc2sc(CNc3nncc(-c4ccccc4C)n3)nc2c1.
What is the InChIKey of N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine?
The InChIKey is LEZATQUZKYLZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-12-5-3-4-6-14(12)16-10-21-24-19(23-16)20-11-18-22-15-9-13(25-2)7-8-17(15)26-18/h3-10H,11H2,1-2H3,(H,20,23,24).
What are the key properties of N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine?
N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine has a molecular weight of 363.45 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 90864949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).