1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene

C21H18F3N3 — CID 174683484

IUPAC1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene
SMILESFC(F)(F)c1ccc2ccc3c(c2c1)CCC1=C3C=CCC1.c1nc[nH]n1
InChIInChI=1S/C19H15F3.C2H3N3/c20-19(21,22)14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14;1-3-2-5-4-1/h2,4-5,7-9,11H,1,3,6,10H2;1-2H,(H,3,4,5)
InChIKeyPUMJUWHXRBWLTD-UHFFFAOYSA-N
MW369.39 g/mol
LogP5.71
Rot. Bonds

About 1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene

1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene (PubChem CID 174683484) has the molecular formula C21H18F3N3 and a molecular weight of 369.39 g/mol. Its IUPAC name is 1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene.

Molecular Properties

Compound Name1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene
PubChem CID174683484
Molecular FormulaC21H18F3N3
Molecular Weight369.39 g/mol
Exact Mass369.15
IUPAC Name1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene
SMILESFC(F)(F)c1ccc2ccc3c(c2c1)CCC1=C3C=CCC1.c1nc[nH]n1
InChIInChI=1S/C19H15F3.C2H3N3/c20-19(21,22)14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14;1-3-2-5-4-1/h2,4-5,7-9,11H,1,3,6,10H2;1-2H,(H,3,4,5)
InChIKeyPUMJUWHXRBWLTD-UHFFFAOYSA-N
XLogP5.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene 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 1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene?
The IUPAC name of 1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene (CID 174683484) is 1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene.
What is the SMILES notation for 1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene?
The canonical SMILES for 1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene is FC(F)(F)c1ccc2ccc3c(c2c1)CCC1=C3C=CCC1.c1nc[nH]n1.
What is the InChIKey of 1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene?
The InChIKey is PUMJUWHXRBWLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3.C2H3N3/c20-19(21,22)14-8-5-13-7-9-16-15-4-2-1-3-12(15)6-10-17(16)18(13)11-14;1-3-2-5-4-1/h2,4-5,7-9,11H,1,3,6,10H2;1-2H,(H,3,4,5).
What are the key properties of 1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene?
1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene has a molecular weight of 369.39 g/mol, XLogP of 5.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazole;9-(trifluoromethyl)-1,2,11,12-tetrahydrochrysene is sourced from PubChem (CID 174683484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).