1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole

C20H16F3N5 — CID 151428103

IUPAC1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole
SMILESCn1cc(-c2ccc(Cn3cc(-c4cccc(C(F)(F)F)c4)nn3)cc2)cn1
InChIInChI=1S/C20H16F3N5/c1-27-12-17(10-24-27)15-7-5-14(6-8-15)11-28-13-19(25-26-28)16-3-2-4-18(9-16)20(21,22)23/h2-10,12-13H,11H2,1H3
InChIKeyPBYFXEFTMBEMLE-UHFFFAOYSA-N
MW383.38 g/mol
LogP4.41
Rot. Bonds4

About 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole

1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole (PubChem CID 151428103) has the molecular formula C20H16F3N5 and a molecular weight of 383.38 g/mol. Its IUPAC name is 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole.

Molecular Properties

Compound Name1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole
PubChem CID151428103
Molecular FormulaC20H16F3N5
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole
SMILESCn1cc(-c2ccc(Cn3cc(-c4cccc(C(F)(F)F)c4)nn3)cc2)cn1
InChIInChI=1S/C20H16F3N5/c1-27-12-17(10-24-27)15-7-5-14(6-8-15)11-28-13-19(25-26-28)16-3-2-4-18(9-16)20(21,22)23/h2-10,12-13H,11H2,1H3
InChIKeyPBYFXEFTMBEMLE-UHFFFAOYSA-N
XLogP4.41
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole 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-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole?
The IUPAC name of 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole (CID 151428103) is 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole.
What is the SMILES notation for 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole?
The canonical SMILES for 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole is Cn1cc(-c2ccc(Cn3cc(-c4cccc(C(F)(F)F)c4)nn3)cc2)cn1.
What is the InChIKey of 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole?
The InChIKey is PBYFXEFTMBEMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5/c1-27-12-17(10-24-27)15-7-5-14(6-8-15)11-28-13-19(25-26-28)16-3-2-4-18(9-16)20(21,22)23/h2-10,12-13H,11H2,1H3.
What are the key properties of 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole?
1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole has a molecular weight of 383.38 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]triazole is sourced from PubChem (CID 151428103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).