2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol

C17H16F3N5O3 — CID 130309771

IUPAC2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C17H16F3N5O3/c1-17(2,26)10-6-21-16(22-7-10)27-9-11-8-25(24-23-11)12-3-4-13(18)14(5-12)28-15(19)20/h3-8,15,26H,9H2,1-2H3
InChIKeyHTKDZSSUNSIGLN-UHFFFAOYSA-N
MW395.34 g/mol
LogP2.60
Rot. Bonds7

About 2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol

2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol (PubChem CID 130309771) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol
PubChem CID130309771
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC Name2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C17H16F3N5O3/c1-17(2,26)10-6-21-16(22-7-10)27-9-11-8-25(24-23-11)12-3-4-13(18)14(5-12)28-15(19)20/h3-8,15,26H,9H2,1-2H3
InChIKeyHTKDZSSUNSIGLN-UHFFFAOYSA-N
XLogP2.60
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol 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

N-[3-[4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-2-yl]oxyphenyl]acetamide
CID 9803699
4-[3-(Ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]-2-phenoxypyrimidine
CID 10222044
US10071988, Example 374
CID 130302340
US10071988, Example 167
CID 130302351
US10071988, Example 10
CID 130309375
US10071988, Example 22
CID 130309388
US10071988, Example 63
CID 130309420
US10071988, Example 64
CID 130309423
US10071988, Example 165
CID 130309507
US10071988, Example 499
CID 130309770
US10071988, Example 510
CID 130309783
US10071988, Example 503
CID 130309786

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol?
The IUPAC name of 2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol (CID 130309771) is 2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol is CC(C)(O)c1cnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)nc1.
What is the InChIKey of 2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol?
The InChIKey is HTKDZSSUNSIGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c1-17(2,26)10-6-21-16(22-7-10)27-9-11-8-25(24-23-11)12-3-4-13(18)14(5-12)28-15(19)20/h3-8,15,26H,9H2,1-2H3.
What are the key properties of 2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol?
2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol has a molecular weight of 395.34 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 130309771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).