1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine

C22H26N4O — CID 71879882

IUPAC1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine
SMILESCc1nc(-c2ccccc2C)n(CN(C)CC2OCCc3ccccc32)n1
InChIInChI=1S/C22H26N4O/c1-16-8-4-6-10-19(16)22-23-17(2)24-26(22)15-25(3)14-21-20-11-7-5-9-18(20)12-13-27-21/h4-11,21H,12-15H2,1-3H3
InChIKeyWTEHUZGGYKVSDO-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.77
Rot. Bonds5

About 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine

1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine (PubChem CID 71879882) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine
PubChem CID71879882
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine
SMILESCc1nc(-c2ccccc2C)n(CN(C)CC2OCCc3ccccc32)n1
InChIInChI=1S/C22H26N4O/c1-16-8-4-6-10-19(16)22-23-17(2)24-26(22)15-25(3)14-21-20-11-7-5-9-18(20)12-13-27-21/h4-11,21H,12-15H2,1-3H3
InChIKeyWTEHUZGGYKVSDO-UHFFFAOYSA-N
XLogP3.77
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine 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 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine (CID 71879882) is 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine is Cc1nc(-c2ccccc2C)n(CN(C)CC2OCCc3ccccc32)n1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine?
The InChIKey is WTEHUZGGYKVSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-16-8-4-6-10-19(16)22-23-17(2)24-26(22)15-25(3)14-21-20-11-7-5-9-18(20)12-13-27-21/h4-11,21H,12-15H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine?
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine has a molecular weight of 362.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-N-[[3-methyl-5-(2-methylphenyl)-1,2,4-triazol-1-yl]methyl]methanamine is sourced from PubChem (CID 71879882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).