2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine

C15H13F2N5O3 — CID 130309650

IUPAC2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine
SMILESCOc1cnc(OCc2cn(-c3ccc(OC(F)F)cc3)nn2)nc1
InChIInChI=1S/C15H13F2N5O3/c1-23-13-6-18-15(19-7-13)24-9-10-8-22(21-20-10)11-2-4-12(5-3-11)25-14(16)17/h2-8,14H,9H2,1H3
InChIKeyNEKJPVPOTZZPTB-UHFFFAOYSA-N
MW349.30 g/mol
LogP2.25
Rot. Bonds7

About 2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine

2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine (PubChem CID 130309650) has the molecular formula C15H13F2N5O3 and a molecular weight of 349.30 g/mol. Its IUPAC name is 2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine.

Molecular Properties

Compound Name2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine
PubChem CID130309650
Molecular FormulaC15H13F2N5O3
Molecular Weight349.30 g/mol
Exact Mass349.10
IUPAC Name2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine
SMILESCOc1cnc(OCc2cn(-c3ccc(OC(F)F)cc3)nn2)nc1
InChIInChI=1S/C15H13F2N5O3/c1-23-13-6-18-15(19-7-13)24-9-10-8-22(21-20-10)11-2-4-12(5-3-11)25-14(16)17/h2-8,14H,9H2,1H3
InChIKeyNEKJPVPOTZZPTB-UHFFFAOYSA-N
XLogP2.25
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
The IUPAC name of 2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine (CID 130309650) is 2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine.
What is the SMILES notation for 2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
The canonical SMILES for 2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine is COc1cnc(OCc2cn(-c3ccc(OC(F)F)cc3)nn2)nc1.
What is the InChIKey of 2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
The InChIKey is NEKJPVPOTZZPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O3/c1-23-13-6-18-15(19-7-13)24-9-10-8-22(21-20-10)11-2-4-12(5-3-11)25-14(16)17/h2-8,14H,9H2,1H3.
What are the key properties of 2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine has a molecular weight of 349.30 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine is sourced from PubChem (CID 130309650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).