N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine

C19H23N5OS — CID 26337057

IUPACN-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
SMILESCN(Cc1ccccn1)Cc1nnc(SCCOc2ccccc2)n1C
InChIInChI=1S/C19H23N5OS/c1-23(14-16-8-6-7-11-20-16)15-18-21-22-19(24(18)2)26-13-12-25-17-9-4-3-5-10-17/h3-11H,12-15H2,1-2H3
InChIKeyNBGYGCMAJVOXDF-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.01
Rot. Bonds9

About N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine

N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine (PubChem CID 26337057) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine.

Molecular Properties

Compound NameN-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
PubChem CID26337057
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC NameN-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine
SMILESCN(Cc1ccccn1)Cc1nnc(SCCOc2ccccc2)n1C
InChIInChI=1S/C19H23N5OS/c1-23(14-16-8-6-7-11-20-16)15-18-21-22-19(24(18)2)26-13-12-25-17-9-4-3-5-10-17/h3-11H,12-15H2,1-2H3
InChIKeyNBGYGCMAJVOXDF-UHFFFAOYSA-N
XLogP3.01
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.01
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-pyridin-2-ylmethanamine?
The IUPAC name of N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine (CID 26337057) is N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine.
What is the SMILES notation for N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine?
The canonical SMILES for N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine is CN(Cc1ccccn1)Cc1nnc(SCCOc2ccccc2)n1C.
What is the InChIKey of N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine?
The InChIKey is NBGYGCMAJVOXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-23(14-16-8-6-7-11-20-16)15-18-21-22-19(24(18)2)26-13-12-25-17-9-4-3-5-10-17/h3-11H,12-15H2,1-2H3.
What are the key properties of N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine?
N-methyl-N-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-pyridin-2-ylmethanamine has a molecular weight of 369.49 g/mol, XLogP of 3.01, 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-pyridin-2-ylmethanamine is sourced from PubChem (CID 26337057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).