3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

C21H26F3N5OS — CID 44514285

IUPAC3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cnc3c(C(F)(F)F)cccc3c2NCCC(C)(C)C)n[nH]c1=S
InChIInChI=1S/C21H26F3N5OS/c1-20(2,3)8-9-25-16-13-6-5-7-15(21(22,23)24)17(13)26-12-14(16)18-27-28-19(31)29(18)10-11-30-4/h5-7,12H,8-11H2,1-4H3,(H,25,26)(H,28,31)
InChIKeyBKTFKZQGZDMEKF-UHFFFAOYSA-N
MW453.53 g/mol
LogP5.67
Rot. Bonds7

About 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione

3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 44514285) has the molecular formula C21H26F3N5OS and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID44514285
Molecular FormulaC21H26F3N5OS
Molecular Weight453.53 g/mol
Exact Mass453.18
IUPAC Name3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cnc3c(C(F)(F)F)cccc3c2NCCC(C)(C)C)n[nH]c1=S
InChIInChI=1S/C21H26F3N5OS/c1-20(2,3)8-9-25-16-13-6-5-7-15(21(22,23)24)17(13)26-12-14(16)18-27-28-19(31)29(18)10-11-30-4/h5-7,12H,8-11H2,1-4H3,(H,25,26)(H,28,31)
InChIKeyBKTFKZQGZDMEKF-UHFFFAOYSA-N
XLogP5.67
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 55.67
H-Bond Donors ≤ 52
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 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 44514285) is 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(-c2cnc3c(C(F)(F)F)cccc3c2NCCC(C)(C)C)n[nH]c1=S.
What is the InChIKey of 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BKTFKZQGZDMEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5OS/c1-20(2,3)8-9-25-16-13-6-5-7-15(21(22,23)24)17(13)26-12-14(16)18-27-28-19(31)29(18)10-11-30-4/h5-7,12H,8-11H2,1-4H3,(H,25,26)(H,28,31).
What are the key properties of 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 453.53 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dimethylbutylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44514285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).