N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine

C20H25N5OS — CID 42438435

IUPACN-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine
SMILESCc1cccc(CN(C)Cc2nnc(SCCOc3ccccc3)n2C)n1
InChIInChI=1S/C20H25N5OS/c1-16-8-7-9-17(21-16)14-24(2)15-19-22-23-20(25(19)3)27-13-12-26-18-10-5-4-6-11-18/h4-11H,12-15H2,1-3H3
InChIKeyZRNROTBZRWWPJS-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.32
Rot. Bonds9

About N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine

N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine (PubChem CID 42438435) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine.

Molecular Properties

Compound NameN-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine
PubChem CID42438435
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC NameN-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine
SMILESCc1cccc(CN(C)Cc2nnc(SCCOc3ccccc3)n2C)n1
InChIInChI=1S/C20H25N5OS/c1-16-8-7-9-17(21-16)14-24(2)15-19-22-23-20(25(19)3)27-13-12-26-18-10-5-4-6-11-18/h4-11H,12-15H2,1-3H3
InChIKeyZRNROTBZRWWPJS-UHFFFAOYSA-N
XLogP3.32
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine?
The IUPAC name of N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine (CID 42438435) is N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine.
What is the SMILES notation for N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine?
The canonical SMILES for N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine is Cc1cccc(CN(C)Cc2nnc(SCCOc3ccccc3)n2C)n1.
What is the InChIKey of N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine?
The InChIKey is ZRNROTBZRWWPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-16-8-7-9-17(21-16)14-24(2)15-19-22-23-20(25(19)3)27-13-12-26-18-10-5-4-6-11-18/h4-11H,12-15H2,1-3H3.
What are the key properties of N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine?
N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine has a molecular weight of 383.52 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(6-methyl-2-pyridinyl)methanamine is sourced from PubChem (CID 42438435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).