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

C14H10ClF2N5O2 — CID 130309378

IUPAC4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
SMILESFC(F)Oc1cc(-n2cc(COc3ccncn3)nn2)ccc1Cl
InChIInChI=1S/C14H10ClF2N5O2/c15-11-2-1-10(5-12(11)24-14(16)17)22-6-9(20-21-22)7-23-13-3-4-18-8-19-13/h1-6,8,14H,7H2
InChIKeySPDPFUVSKRIMJV-UHFFFAOYSA-N
MW353.72 g/mol
LogP2.89
Rot. Bonds6

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

4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine (PubChem CID 130309378) has the molecular formula C14H10ClF2N5O2 and a molecular weight of 353.72 g/mol. Its IUPAC name is 4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
PubChem CID130309378
Molecular FormulaC14H10ClF2N5O2
Molecular Weight353.72 g/mol
Exact Mass353.05
IUPAC Name4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
SMILESFC(F)Oc1cc(-n2cc(COc3ccncn3)nn2)ccc1Cl
InChIInChI=1S/C14H10ClF2N5O2/c15-11-2-1-10(5-12(11)24-14(16)17)22-6-9(20-21-22)7-23-13-3-4-18-8-19-13/h1-6,8,14H,7H2
InChIKeySPDPFUVSKRIMJV-UHFFFAOYSA-N
XLogP2.89
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.72
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine?
The IUPAC name of 4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine (CID 130309378) is 4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine.
What is the SMILES notation for 4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine?
The canonical SMILES for 4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine is FC(F)Oc1cc(-n2cc(COc3ccncn3)nn2)ccc1Cl.
What is the InChIKey of 4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine?
The InChIKey is SPDPFUVSKRIMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2N5O2/c15-11-2-1-10(5-12(11)24-14(16)17)22-6-9(20-21-22)7-23-13-3-4-18-8-19-13/h1-6,8,14H,7H2.
What are the key properties of 4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine?
4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine has a molecular weight of 353.72 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine is sourced from PubChem (CID 130309378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).