5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

C20H21F3N4OS — CID 25473780

IUPAC5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(-c2ccoc2C)nn(CN(C)Cc2ccc(C(F)(F)F)cc2)c1=S
InChIInChI=1S/C20H21F3N4OS/c1-4-10-26-18(17-9-11-28-14(17)2)24-27(19(26)29)13-25(3)12-15-5-7-16(8-6-15)20(21,22)23/h4-9,11H,1,10,12-13H2,2-3H3
InChIKeyCVHMMNXWESUWBZ-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.28
Rot. Bonds7

About 5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 25473780) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is 5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID25473780
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(-c2ccoc2C)nn(CN(C)Cc2ccc(C(F)(F)F)cc2)c1=S
InChIInChI=1S/C20H21F3N4OS/c1-4-10-26-18(17-9-11-28-14(17)2)24-27(19(26)29)13-25(3)12-15-5-7-16(8-6-15)20(21,22)23/h4-9,11H,1,10,12-13H2,2-3H3
InChIKeyCVHMMNXWESUWBZ-UHFFFAOYSA-N
XLogP5.28
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 25473780) is 5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1c(-c2ccoc2C)nn(CN(C)Cc2ccc(C(F)(F)F)cc2)c1=S.
What is the InChIKey of 5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is CVHMMNXWESUWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c1-4-10-26-18(17-9-11-28-14(17)2)24-27(19(26)29)13-25(3)12-15-5-7-16(8-6-15)20(21,22)23/h4-9,11H,1,10,12-13H2,2-3H3.
What are the key properties of 5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 422.48 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 25473780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).