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

C13H16N4O2S — CID 95931435

IUPAC3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2N2CCOCC2)cc1
InChIInChI=1S/C13H16N4O2S/c1-18-11-4-2-10(3-5-11)12-14-15-13(20)17(12)16-6-8-19-9-7-16/h2-5H,6-9H2,1H3,(H,15,20)
InChIKeyGRWMHKRYBIFMCO-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.58
Rot. Bonds3

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

3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 95931435) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID95931435
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2N2CCOCC2)cc1
InChIInChI=1S/C13H16N4O2S/c1-18-11-4-2-10(3-5-11)12-14-15-13(20)17(12)16-6-8-19-9-7-16/h2-5H,6-9H2,1H3,(H,15,20)
InChIKeyGRWMHKRYBIFMCO-UHFFFAOYSA-N
XLogP1.58
TPSA55.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.58
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

3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945
4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
4-Benzyl-5-(4-ethyl-phenoxymethyl)-4H-[1,2,4]triazole-3-thiol
CID 863273
4-benzyl-5-(4-butoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1984058
N1-tetrahydrofuran-2-ylmethyl-2-(4-methoxybenzylidene)hydrazine-1-carbothioamide
CID 9566112
3-(4-ethoxyphenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione
CID 919877
4-allyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 764321

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione (CID 95931435) is 3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2N2CCOCC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GRWMHKRYBIFMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-18-11-4-2-10(3-5-11)12-14-15-13(20)17(12)16-6-8-19-9-7-16/h2-5H,6-9H2,1H3,(H,15,20).
What are the key properties of 3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 292.36 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 95931435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).