2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine

C15H12ClF2N5O2 — CID 130309407

IUPAC2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine
SMILESCOc1cnc(OCc2cn(-c3ccc(Cl)c(C(F)F)c3)nn2)nc1
InChIInChI=1S/C15H12ClF2N5O2/c1-24-11-5-19-15(20-6-11)25-8-9-7-23(22-21-9)10-2-3-13(16)12(4-10)14(17)18/h2-7,14H,8H2,1H3
InChIKeyGWDPYVAVZABLEL-UHFFFAOYSA-N
MW367.74 g/mol
LogP3.24
Rot. Bonds6

About 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine

2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine (PubChem CID 130309407) has the molecular formula C15H12ClF2N5O2 and a molecular weight of 367.74 g/mol. Its IUPAC name is 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine.

Molecular Properties

Compound Name2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine
PubChem CID130309407
Molecular FormulaC15H12ClF2N5O2
Molecular Weight367.74 g/mol
Exact Mass367.06
IUPAC Name2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine
SMILESCOc1cnc(OCc2cn(-c3ccc(Cl)c(C(F)F)c3)nn2)nc1
InChIInChI=1S/C15H12ClF2N5O2/c1-24-11-5-19-15(20-6-11)25-8-9-7-23(22-21-9)10-2-3-13(16)12(4-10)14(17)18/h2-7,14H,8H2,1H3
InChIKeyGWDPYVAVZABLEL-UHFFFAOYSA-N
XLogP3.24
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.74
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

((1-(4-Fluoro-3-methylphenyl)-1h-1,2,3-triazol-4-yl)methoxy)-5-methoxypyrimidine
CID 130309431
US10071988, Example 149
CID 130302262
US10071988, Example 89
CID 130309450
US10071988, Example 51
CID 130302350
US10071988, Example 154
CID 130309402
5-Ethyl-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]pyrimidine
CID 130309430
2-[[1-(4-Fluoro-3-methylphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309441
US10071988, Example 406
CID 130309700
US10071988, Example 407
CID 130309701
US10071988, Example 446
CID 130309732
5-Chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine
CID 130309752
2-[[1-(4-Fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4,5-dimethylpyrimidine
CID 130309755

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
The IUPAC name of 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine (CID 130309407) is 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine.
What is the SMILES notation for 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
The canonical SMILES for 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine is COc1cnc(OCc2cn(-c3ccc(Cl)c(C(F)F)c3)nn2)nc1.
What is the InChIKey of 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
The InChIKey is GWDPYVAVZABLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N5O2/c1-24-11-5-19-15(20-6-11)25-8-9-7-23(22-21-9)10-2-3-13(16)12(4-10)14(17)18/h2-7,14H,8H2,1H3.
What are the key properties of 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine has a molecular weight of 367.74 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine is sourced from PubChem (CID 130309407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).