2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine

C17H16F3N5O3 — CID 130302296

IUPAC2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine
SMILESCOC(C)c1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIInChI=1S/C17H16F3N5O3/c1-10(26-2)14-5-6-21-17(22-14)27-9-11-8-25(24-23-11)12-3-4-13(18)15(7-12)28-16(19)20/h3-8,10,16H,9H2,1-2H3
InChIKeyVOTPKIFHRKIUEX-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.08
Rot. Bonds8

About 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine

2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine (PubChem CID 130302296) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine.

Molecular Properties

Compound Name2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine
PubChem CID130302296
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC Name2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine
SMILESCOC(C)c1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIInChI=1S/C17H16F3N5O3/c1-10(26-2)14-5-6-21-17(22-14)27-9-11-8-25(24-23-11)12-3-4-13(18)15(7-12)28-16(19)20/h3-8,10,16H,9H2,1-2H3
InChIKeyVOTPKIFHRKIUEX-UHFFFAOYSA-N
XLogP3.08
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine 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

1-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]-N-methylmethanamine
CID 130309789
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine
CID 130302330
N-cyclopropyl-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine
CID 130302228
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1H-pyrrol-2-yl)pyrimidine
CID 130302278
2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
CID 130309723
(NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine
CID 137217515
2-[[1-[3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
CID 130309643
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine
CID 130309396
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidin-5-ol
CID 130320947
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine
CID 130309850
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N,N-dimethylpyrimidin-4-amine
CID 130309851
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130302350

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine?
The IUPAC name of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine (CID 130302296) is 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine.
What is the SMILES notation for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine?
The canonical SMILES for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine is COC(C)c1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1.
What is the InChIKey of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine?
The InChIKey is VOTPKIFHRKIUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c1-10(26-2)14-5-6-21-17(22-14)27-9-11-8-25(24-23-11)12-3-4-13(18)15(7-12)28-16(19)20/h3-8,10,16H,9H2,1-2H3.
What are the key properties of 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine?
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine has a molecular weight of 395.34 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine is sourced from PubChem (CID 130302296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).