5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole

C14H14F3N3O — CID 50961589

IUPAC5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole
SMILESCOC(c1ccccc1)(c1n[nH]c(C2CC2)n1)C(F)(F)F
InChIInChI=1S/C14H14F3N3O/c1-21-13(14(15,16)17,10-5-3-2-4-6-10)12-18-11(19-20-12)9-7-8-9/h2-6,9H,7-8H2,1H3,(H,18,19,20)
InChIKeyYJQRKVFMENJDMK-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.13
Rot. Bonds4

About 5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole

5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole (PubChem CID 50961589) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole
PubChem CID50961589
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole
SMILESCOC(c1ccccc1)(c1n[nH]c(C2CC2)n1)C(F)(F)F
InChIInChI=1S/C14H14F3N3O/c1-21-13(14(15,16)17,10-5-3-2-4-6-10)12-18-11(19-20-12)9-7-8-9/h2-6,9H,7-8H2,1H3,(H,18,19,20)
InChIKeyYJQRKVFMENJDMK-UHFFFAOYSA-N
XLogP3.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole with MolForge

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

Launch Full Analysis

Related Compounds

CID 50976757
CID 50976757
CID 50981744
CID 50981744
CID 57020147
CID 57020147
CID 88296431
CID 88296431
CID 88364916
CID 88364916
CID 118420685
CID 118420685
CID 175338321
CID 175338321
CID 50966969
CID 50966969
CID 95126169
CID 95126169
CID 95126170
CID 95126170
CID 95129473
CID 95129473
CID 95129474
CID 95129474

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole (CID 50961589) is 5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole is COC(c1ccccc1)(c1n[nH]c(C2CC2)n1)C(F)(F)F.
What is the InChIKey of 5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole?
The InChIKey is YJQRKVFMENJDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-21-13(14(15,16)17,10-5-3-2-4-6-10)12-18-11(19-20-12)9-7-8-9/h2-6,9H,7-8H2,1H3,(H,18,19,20).
What are the key properties of 5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole?
5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole has a molecular weight of 297.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,2,2-trifluoro-1-methoxy-1-phenylethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 50961589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).