2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C19H21N5OS — CID 17461908

IUPAC2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCC1CN(Cn2nc(-c3ccncc3)n(-c3ccccc3)c2=S)CCO1
InChIInChI=1S/C19H21N5OS/c1-15-13-22(11-12-25-15)14-23-19(26)24(17-5-3-2-4-6-17)18(21-23)16-7-9-20-10-8-16/h2-10,15H,11-14H2,1H3
InChIKeyBGBLTFFWZBMPFQ-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.14
Rot. Bonds4

About 2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 17461908) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID17461908
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCC1CN(Cn2nc(-c3ccncc3)n(-c3ccccc3)c2=S)CCO1
InChIInChI=1S/C19H21N5OS/c1-15-13-22(11-12-25-15)14-23-19(26)24(17-5-3-2-4-6-17)18(21-23)16-7-9-20-10-8-16/h2-10,15H,11-14H2,1H3
InChIKeyBGBLTFFWZBMPFQ-UHFFFAOYSA-N
XLogP3.14
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 17461908) is 2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CC1CN(Cn2nc(-c3ccncc3)n(-c3ccccc3)c2=S)CCO1.
What is the InChIKey of 2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is BGBLTFFWZBMPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-15-13-22(11-12-25-15)14-23-19(26)24(17-5-3-2-4-6-17)18(21-23)16-7-9-20-10-8-16/h2-10,15H,11-14H2,1H3.
What are the key properties of 2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 367.48 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17461908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).