4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione

C21H24N4S2 — CID 42937067

IUPAC4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCN(Cn1nc(-c2cccs2)n(C2CC2)c1=S)C1CCCc2ccccc21
InChIInChI=1S/C21H24N4S2/c1-23(18-9-4-7-15-6-2-3-8-17(15)18)14-24-21(26)25(16-11-12-16)20(22-24)19-10-5-13-27-19/h2-3,5-6,8,10,13,16,18H,4,7,9,11-12,14H2,1H3
InChIKeyDOYPUSBOLQMHKB-UHFFFAOYSA-N
MW396.59 g/mol
LogP5.44
Rot. Bonds5

About 4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione

4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 42937067) has the molecular formula C21H24N4S2 and a molecular weight of 396.59 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID42937067
Molecular FormulaC21H24N4S2
Molecular Weight396.59 g/mol
Exact Mass396.14
IUPAC Name4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCN(Cn1nc(-c2cccs2)n(C2CC2)c1=S)C1CCCc2ccccc21
InChIInChI=1S/C21H24N4S2/c1-23(18-9-4-7-15-6-2-3-8-17(15)18)14-24-21(26)25(16-11-12-16)20(22-24)19-10-5-13-27-19/h2-3,5-6,8,10,13,16,18H,4,7,9,11-12,14H2,1H3
InChIKeyDOYPUSBOLQMHKB-UHFFFAOYSA-N
XLogP5.44
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 42937067) is 4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is CN(Cn1nc(-c2cccs2)n(C2CC2)c1=S)C1CCCc2ccccc21.
What is the InChIKey of 4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is DOYPUSBOLQMHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S2/c1-23(18-9-4-7-15-6-2-3-8-17(15)18)14-24-21(26)25(16-11-12-16)20(22-24)19-10-5-13-27-19/h2-3,5-6,8,10,13,16,18H,4,7,9,11-12,14H2,1H3.
What are the key properties of 4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione?
4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 396.59 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 42937067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).