1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea

C26H26F3N7O2S — CID 169489749

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea
SMILESCCCc1nc(C)c2n1NC(c1cc(NC(=S)Nc3ccc(C#N)c(C(F)(F)F)c3)ccc1OCC)NC2=O
InChIInChI=1S/C26H26F3N7O2S/c1-4-6-21-31-14(3)22-24(37)34-23(35-36(21)22)18-11-16(9-10-20(18)38-5-2)32-25(39)33-17-8-7-15(13-30)19(12-17)26(27,28)29/h7-12,23,35H,4-6H2,1-3H3,(H,34,37)(H2,32,33,39)
InChIKeyVONYKCVFPCURIH-UHFFFAOYSA-N
MW557.60 g/mol
LogP5.23
Rot. Bonds7

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea (PubChem CID 169489749) has the molecular formula C26H26F3N7O2S and a molecular weight of 557.60 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea
PubChem CID169489749
Molecular FormulaC26H26F3N7O2S
Molecular Weight557.60 g/mol
Exact Mass557.18
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea
SMILESCCCc1nc(C)c2n1NC(c1cc(NC(=S)Nc3ccc(C#N)c(C(F)(F)F)c3)ccc1OCC)NC2=O
InChIInChI=1S/C26H26F3N7O2S/c1-4-6-21-31-14(3)22-24(37)34-23(35-36(21)22)18-11-16(9-10-20(18)38-5-2)32-25(39)33-17-8-7-15(13-30)19(12-17)26(27,28)29/h7-12,23,35H,4-6H2,1-3H3,(H,34,37)(H2,32,33,39)
InChIKeyVONYKCVFPCURIH-UHFFFAOYSA-N
XLogP5.23
TPSA116.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea (CID 169489749) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea is CCCc1nc(C)c2n1NC(c1cc(NC(=S)Nc3ccc(C#N)c(C(F)(F)F)c3)ccc1OCC)NC2=O.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea?
The InChIKey is VONYKCVFPCURIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2S/c1-4-6-21-31-14(3)22-24(37)34-23(35-36(21)22)18-11-16(9-10-20(18)38-5-2)32-25(39)33-17-8-7-15(13-30)19(12-17)26(27,28)29/h7-12,23,35H,4-6H2,1-3H3,(H,34,37)(H2,32,33,39).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea has a molecular weight of 557.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]thiourea is sourced from PubChem (CID 169489749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).