2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione

C19H20N4OS — CID 980223

IUPAC2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCOCC2)nc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H20N4OS/c25-19-22(15-21-11-13-24-14-12-21)20-18(16-7-3-1-4-8-16)23(19)17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKeyMUAHUPOLCKKITO-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.36
Rot. Bonds4

About 2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione

2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione (PubChem CID 980223) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
PubChem CID980223
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCOCC2)nc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H20N4OS/c25-19-22(15-21-11-13-24-14-12-21)20-18(16-7-3-1-4-8-16)23(19)17-9-5-2-6-10-17/h1-10H,11-15H2
InChIKeyMUAHUPOLCKKITO-UHFFFAOYSA-N
XLogP3.36
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784002
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
4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784001
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
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-[(2-methylmorpholin-4-yl)methyl]-4-phenyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 17461908
[4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 25353567
3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione
CID 702154
5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 134121468
5-(2-chlorophenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 23966334
5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2349422

Frequently Asked Questions

What is the IUPAC name of 2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione (CID 980223) is 2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione is S=c1n(CN2CCOCC2)nc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
The InChIKey is MUAHUPOLCKKITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c25-19-22(15-21-11-13-24-14-12-21)20-18(16-7-3-1-4-8-16)23(19)17-9-5-2-6-10-17/h1-10H,11-15H2.
What are the key properties of 2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione?
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione has a molecular weight of 352.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 980223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).