2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

C19H23N5S — CID 17466267

IUPAC2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCN(CC)Cn1nc(-c2ccncc2)n(-c2ccc(C)cc2)c1=S
InChIInChI=1S/C19H23N5S/c1-4-22(5-2)14-23-19(25)24(17-8-6-15(3)7-9-17)18(21-23)16-10-12-20-13-11-16/h6-13H,4-5,14H2,1-3H3
InChIKeyZBGLQGYDHAQVCC-UHFFFAOYSA-N
MW353.50 g/mol
LogP4.07
Rot. Bonds6

About 2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 17466267) has the molecular formula C19H23N5S and a molecular weight of 353.50 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID17466267
Molecular FormulaC19H23N5S
Molecular Weight353.50 g/mol
Exact Mass353.17
IUPAC Name2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCN(CC)Cn1nc(-c2ccncc2)n(-c2ccc(C)cc2)c1=S
InChIInChI=1S/C19H23N5S/c1-4-22(5-2)14-23-19(25)24(17-8-6-15(3)7-9-17)18(21-23)16-10-12-20-13-11-16/h6-13H,4-5,14H2,1-3H3
InChIKeyZBGLQGYDHAQVCC-UHFFFAOYSA-N
XLogP4.07
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 17466267) is 2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCN(CC)Cn1nc(-c2ccncc2)n(-c2ccc(C)cc2)c1=S.
What is the InChIKey of 2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is ZBGLQGYDHAQVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S/c1-4-22(5-2)14-23-19(25)24(17-8-6-15(3)7-9-17)18(21-23)16-10-12-20-13-11-16/h6-13H,4-5,14H2,1-3H3.
What are the key properties of 2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 353.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 17466267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).