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

C18H20N4O2S2 — CID 7911105

IUPAC4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-n1c(-c2cccs2)nn(CN2CCOCC2)c1=S
InChIInChI=1S/C18H20N4O2S2/c1-23-15-6-3-2-5-14(15)22-17(16-7-4-12-26-16)19-21(18(22)25)13-20-8-10-24-11-9-20/h2-7,12H,8-11,13H2,1H3
InChIKeyXXYLGLABGFSGIQ-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.43
Rot. Bonds5

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

4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 7911105) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID7911105
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCOc1ccccc1-n1c(-c2cccs2)nn(CN2CCOCC2)c1=S
InChIInChI=1S/C18H20N4O2S2/c1-23-15-6-3-2-5-14(15)22-17(16-7-4-12-26-16)19-21(18(22)25)13-20-8-10-24-11-9-20/h2-7,12H,8-11,13H2,1H3
InChIKeyXXYLGLABGFSGIQ-UHFFFAOYSA-N
XLogP3.43
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 7911105) is 4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione is COc1ccccc1-n1c(-c2cccs2)nn(CN2CCOCC2)c1=S.
What is the InChIKey of 4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is XXYLGLABGFSGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-23-15-6-3-2-5-14(15)22-17(16-7-4-12-26-16)19-21(18(22)25)13-20-8-10-24-11-9-20/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione?
4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 388.52 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 7911105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).