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

C14H9Cl2F2N5O2 — CID 130302422

IUPAC4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
SMILESFC(F)Oc1cc(-n2cc(COc3nccc(Cl)n3)nn2)ccc1Cl
InChIInChI=1S/C14H9Cl2F2N5O2/c15-10-2-1-9(5-11(10)25-13(17)18)23-6-8(21-22-23)7-24-14-19-4-3-12(16)20-14/h1-6,13H,7H2
InChIKeyYVOZRAAZBKTCTA-UHFFFAOYSA-N
MW388.16 g/mol
LogP3.54
Rot. Bonds6

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

4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine (PubChem CID 130302422) has the molecular formula C14H9Cl2F2N5O2 and a molecular weight of 388.16 g/mol. Its IUPAC name is 4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
PubChem CID130302422
Molecular FormulaC14H9Cl2F2N5O2
Molecular Weight388.16 g/mol
Exact Mass387.01
IUPAC Name4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
SMILESFC(F)Oc1cc(-n2cc(COc3nccc(Cl)n3)nn2)ccc1Cl
InChIInChI=1S/C14H9Cl2F2N5O2/c15-10-2-1-9(5-11(10)25-13(17)18)23-6-8(21-22-23)7-24-14-19-4-3-12(16)20-14/h1-6,13H,7H2
InChIKeyYVOZRAAZBKTCTA-UHFFFAOYSA-N
XLogP3.54
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.16
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

US10071988, Example 374
CID 130302340
US10071988, Example 167
CID 130302351
US10071988, Example 2
CID 130309368
US10071988, Example 10
CID 130309375
4-[[1-[4-Chloro-3-(difluoromethoxy)phenyl]triazol-4-
CID 130309378
US10071988, Example 14
CID 130309382
US10071988, Example 23
CID 130309386
US10071988, Example 22
CID 130309388
US10071988, Example 63
CID 130309420
US10071988, Example 64
CID 130309423
US10071988, Example 98
CID 130309456
US10071988, Example 165
CID 130309507

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine?
The IUPAC name of 4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine (CID 130302422) is 4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine.
What is the SMILES notation for 4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine?
The canonical SMILES for 4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine is FC(F)Oc1cc(-n2cc(COc3nccc(Cl)n3)nn2)ccc1Cl.
What is the InChIKey of 4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine?
The InChIKey is YVOZRAAZBKTCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F2N5O2/c15-10-2-1-9(5-11(10)25-13(17)18)23-6-8(21-22-23)7-24-14-19-4-3-12(16)20-14/h1-6,13H,7H2.
What are the key properties of 4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine?
4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine has a molecular weight of 388.16 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine is sourced from PubChem (CID 130302422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).