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

C14H18N4O2S — CID 726039

IUPAC5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)n(CN3CCOCC3)[nH]2)cc1
InChIInChI=1S/C14H18N4O2S/c1-19-12-4-2-11(3-5-12)13-15-14(21)18(16-13)10-17-6-8-20-9-7-17/h2-5H,6-10H2,1H3,(H,15,16,21)
InChIKeyTXPIDSLAXZOSPX-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.91
Rot. Bonds4

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

5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione (PubChem CID 726039) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
PubChem CID726039
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)n(CN3CCOCC3)[nH]2)cc1
InChIInChI=1S/C14H18N4O2S/c1-19-12-4-2-11(3-5-12)13-15-14(21)18(16-13)10-17-6-8-20-9-7-17/h2-5H,6-10H2,1H3,(H,15,16,21)
InChIKeyTXPIDSLAXZOSPX-UHFFFAOYSA-N
XLogP1.91
TPSA55.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(furan-2-yl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione
CID 11076375
2-[4-[[5-(4-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663866
2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 86983680
5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 17460657
2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9325351
2-[[(4-bromophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
CID 31582659
2-[[(5-bromothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione
CID 39742899
5-(4-ethylphenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 7479951
4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784001
methyl (2S)-4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
CID 9233566
N-[(4-methoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 6460386
2-[4-(4-methoxyphenyl)phenyl]-1-morpholin-4-ylethanethione
CID 7341191

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione (CID 726039) is 5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione is COc1ccc(-c2nc(=S)n(CN3CCOCC3)[nH]2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is TXPIDSLAXZOSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-19-12-4-2-11(3-5-12)13-15-14(21)18(16-13)10-17-6-8-20-9-7-17/h2-5H,6-10H2,1H3,(H,15,16,21).
What are the key properties of 5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione?
5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 306.39 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 726039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).