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

C18H18F3N5OS — CID 44513980

IUPAC3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cnc3c(C(F)(F)F)cccc3c2NC2CC2)n[nH]c1=S
InChIInChI=1S/C18H18F3N5OS/c1-27-8-7-26-16(24-25-17(26)28)12-9-22-15-11(14(12)23-10-5-6-10)3-2-4-13(15)18(19,20)21/h2-4,9-10H,5-8H2,1H3,(H,22,23)(H,25,28)
InChIKeyBRQVINZNHOJDLV-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.40
Rot. Bonds6

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

3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 44513980) has the molecular formula C18H18F3N5OS and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID44513980
Molecular FormulaC18H18F3N5OS
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(-c2cnc3c(C(F)(F)F)cccc3c2NC2CC2)n[nH]c1=S
InChIInChI=1S/C18H18F3N5OS/c1-27-8-7-26-16(24-25-17(26)28)12-9-22-15-11(14(12)23-10-5-6-10)3-2-4-13(15)18(19,20)21/h2-4,9-10H,5-8H2,1H3,(H,22,23)(H,25,28)
InChIKeyBRQVINZNHOJDLV-UHFFFAOYSA-N
XLogP4.40
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.40
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-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 44513980) is 3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(-c2cnc3c(C(F)(F)F)cccc3c2NC2CC2)n[nH]c1=S.
What is the InChIKey of 3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BRQVINZNHOJDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5OS/c1-27-8-7-26-16(24-25-17(26)28)12-9-22-15-11(14(12)23-10-5-6-10)3-2-4-13(15)18(19,20)21/h2-4,9-10H,5-8H2,1H3,(H,22,23)(H,25,28).
What are the key properties of 3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 409.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylamino)-8-(trifluoromethyl)quinolin-3-yl]-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 44513980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).