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

C19H21N5OS — CID 14784002

IUPAC4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2c(-c3ccncc3)nn(CN3CCOCC3)c2=S)cc1
InChIInChI=1S/C19H21N5OS/c1-15-2-4-17(5-3-15)24-18(16-6-8-20-9-7-16)21-23(19(24)26)14-22-10-12-25-13-11-22/h2-9H,10-14H2,1H3
InChIKeyUYBGGBHQJAYHFB-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.06
Rot. Bonds4

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

4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 14784002) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID14784002
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2c(-c3ccncc3)nn(CN3CCOCC3)c2=S)cc1
InChIInChI=1S/C19H21N5OS/c1-15-2-4-17(5-3-15)24-18(16-6-8-20-9-7-16)21-23(19(24)26)14-22-10-12-25-13-11-22/h2-9H,10-14H2,1H3
InChIKeyUYBGGBHQJAYHFB-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784001
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 30732419
4-(4-bromophenyl)-2-(piperidin-1-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14783996
2-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17461908
2-[4-[[4-(4-methylphenyl)-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663921
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2147997
2-(diethylaminomethyl)-4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17466267
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 78905536
2-[(4-benzylpiperazin-1-yl)methyl]-4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 2454453
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 134121468

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 14784002) is 4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is Cc1ccc(-n2c(-c3ccncc3)nn(CN3CCOCC3)c2=S)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is UYBGGBHQJAYHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-15-2-4-17(5-3-15)24-18(16-6-8-20-9-7-16)21-23(19(24)26)14-22-10-12-25-13-11-22/h2-9H,10-14H2,1H3.
What are the key properties of 4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 367.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 14784002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).