3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C13H14F3N3O — CID 131904787

IUPAC3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nc(COCc2ccccc2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O/c1-10-17-12(19(18-10)9-13(14,15)16)8-20-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyJCAKJRUNFWKWFV-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.87
Rot. Bonds5

About 3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 131904787) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID131904787
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCc1nc(COCc2ccccc2)n(CC(F)(F)F)n1
InChIInChI=1S/C13H14F3N3O/c1-10-17-12(19(18-10)9-13(14,15)16)8-20-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3
InChIKeyJCAKJRUNFWKWFV-UHFFFAOYSA-N
XLogP2.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-methyl-5-(3-phenylmethoxypropyl)-1,2,4-triazol-1-yl]acetic acid
CID 72845534
2-[1-(2-hydroxy-2-methylpropyl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-yl]acetamide
CID 131921168
ethane;phenylmethoxymethylbenzene
CID 90943549
CID 66734377
CID 66734377
5-methyl-2-(phenylmethoxymethyl)-4-(trifluoromethyl)-1H-imidazole
CID 123206710
dimethyltin;phenylmethoxymethylbenzene
CID 87392963
N-methylmethanamine;phenylmethoxymethylbenzene
CID 70181699
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122
4-methyl-1,2-bis(phenylmethoxymethyl)-5-phenylsulfanylimidazole
CID 19002972
3-methyl-2-(phenylmethoxymethyl)pyridin-4-amine
CID 130949786
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
acetic acid;phenylmethoxymethylbenzene
CID 175214238

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 131904787) is 3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cc1nc(COCc2ccccc2)n(CC(F)(F)F)n1.
What is the InChIKey of 3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is JCAKJRUNFWKWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-10-17-12(19(18-10)9-13(14,15)16)8-20-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3.
What are the key properties of 3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 285.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(phenylmethoxymethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 131904787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).