(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone

C20H20FN3O2 — CID 42729509

IUPAC(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
SMILESCc1ccccc1-c1nc(OCC(C)C)nn1C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O2/c1-13(2)12-26-20-22-18(17-7-5-4-6-14(17)3)24(23-20)19(25)15-8-10-16(21)11-9-15/h4-11,13H,12H2,1-3H3
InChIKeyCQBZUGUNYYUNGD-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.12
Rot. Bonds5

About (4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone

(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone (PubChem CID 42729509) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is (4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
PubChem CID42729509
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
SMILESCc1ccccc1-c1nc(OCC(C)C)nn1C(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN3O2/c1-13(2)12-26-20-22-18(17-7-5-4-6-14(17)3)24(23-20)19(25)15-8-10-16(21)11-9-15/h4-11,13H,12H2,1-3H3
InChIKeyCQBZUGUNYYUNGD-UHFFFAOYSA-N
XLogP4.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 1061987
(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729510
[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 42729512
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 1062023
(4-fluorophenyl)-[5-(2-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42730347
(4-ethylphenyl)-[5-(2-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42730353
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467
[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
CID 42729974
N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 1029250
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42730372
(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 1029331
2,6-dimethoxy-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 1029329

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone (CID 42729509) is (4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone is Cc1ccccc1-c1nc(OCC(C)C)nn1C(=O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The InChIKey is CQBZUGUNYYUNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c1-13(2)12-26-20-22-18(17-7-5-4-6-14(17)3)24(23-20)19(25)15-8-10-16(21)11-9-15/h4-11,13H,12H2,1-3H3.
What are the key properties of (4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone has a molecular weight of 353.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 42729509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).