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

C14H18N4OS — CID 3115115

IUPAC4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2)nn(CN2CCOCC2)c1=S
InChIInChI=1S/C14H18N4OS/c1-16-13(12-5-3-2-4-6-12)15-18(14(16)20)11-17-7-9-19-10-8-17/h2-6H,7-11H2,1H3
InChIKeyKVAGAWVKLLEXGY-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.91
Rot. Bonds3

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

4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 3115115) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
PubChem CID3115115
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
SMILESCn1c(-c2ccccc2)nn(CN2CCOCC2)c1=S
InChIInChI=1S/C14H18N4OS/c1-16-13(12-5-3-2-4-6-12)15-18(14(16)20)11-17-7-9-19-10-8-17/h2-6H,7-11H2,1H3
InChIKeyKVAGAWVKLLEXGY-UHFFFAOYSA-N
XLogP1.91
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.91
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

2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 801272
4-methyl-5-(3-methylphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17440465
N-tert-butyl-2-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9245157
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 78785988
[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 18191214
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
4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784002
2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9319434
4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 17440940
4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 10733325

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione (CID 3115115) is 4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione is Cn1c(-c2ccccc2)nn(CN2CCOCC2)c1=S.
What is the InChIKey of 4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is KVAGAWVKLLEXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-16-13(12-5-3-2-4-6-12)15-18(14(16)20)11-17-7-9-19-10-8-17/h2-6H,7-11H2,1H3.
What are the key properties of 4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione?
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 290.39 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 3115115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).