2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine

C15H10ClF4N5O3 — CID 130309396

IUPAC2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine
SMILESFC(F)Oc1cnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C15H10ClF4N5O3/c16-11-2-1-9(3-12(11)28-14(19)20)25-6-8(23-24-25)7-26-15-21-4-10(5-22-15)27-13(17)18/h1-6,13-14H,7H2
InChIKeyBDFSCNUKXJIWPS-UHFFFAOYSA-N
MW419.72 g/mol
LogP3.49
Rot. Bonds8

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

2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine (PubChem CID 130309396) has the molecular formula C15H10ClF4N5O3 and a molecular weight of 419.72 g/mol. Its IUPAC name is 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine.

Molecular Properties

Compound Name2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine
PubChem CID130309396
Molecular FormulaC15H10ClF4N5O3
Molecular Weight419.72 g/mol
Exact Mass419.04
IUPAC Name2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine
SMILESFC(F)Oc1cnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C15H10ClF4N5O3/c16-11-2-1-9(3-12(11)28-14(19)20)25-6-8(23-24-25)7-26-15-21-4-10(5-22-15)27-13(17)18/h1-6,13-14H,7H2
InChIKeyBDFSCNUKXJIWPS-UHFFFAOYSA-N
XLogP3.49
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.72
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine?
The IUPAC name of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine (CID 130309396) is 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine.
What is the SMILES notation for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine?
The canonical SMILES for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine is FC(F)Oc1cnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1.
What is the InChIKey of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine?
The InChIKey is BDFSCNUKXJIWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF4N5O3/c16-11-2-1-9(3-12(11)28-14(19)20)25-6-8(23-24-25)7-26-15-21-4-10(5-22-15)27-13(17)18/h1-6,13-14H,7H2.
What are the key properties of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine?
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine has a molecular weight of 419.72 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-(difluoromethoxy)pyrimidine is sourced from PubChem (CID 130309396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).