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

C15H12ClF2N5O2 — CID 130302325

IUPAC2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine
SMILESC[C@H](Oc1ncccn1)c1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C15H12ClF2N5O2/c1-9(24-15-19-5-2-6-20-15)12-8-23(22-21-12)10-3-4-11(16)13(7-10)25-14(17)18/h2-9,14H,1H3/t9-/m0/s1
InChIKeyWGPIRIWUILWZNN-VIFPVBQESA-N
MW367.74 g/mol
LogP3.45
Rot. Bonds6

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

2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine (PubChem CID 130302325) has the molecular formula C15H12ClF2N5O2 and a molecular weight of 367.74 g/mol. Its IUPAC name is 2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine.

Molecular Properties

Compound Name2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine
PubChem CID130302325
Molecular FormulaC15H12ClF2N5O2
Molecular Weight367.74 g/mol
Exact Mass367.06
IUPAC Name2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine
SMILESC[C@H](Oc1ncccn1)c1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1
InChIInChI=1S/C15H12ClF2N5O2/c1-9(24-15-19-5-2-6-20-15)12-8-23(22-21-12)10-3-4-11(16)13(7-10)25-14(17)18/h2-9,14H,1H3/t9-/m0/s1
InChIKeyWGPIRIWUILWZNN-VIFPVBQESA-N
XLogP3.45
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 ≤ 53.45
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 2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine?
The IUPAC name of 2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine (CID 130302325) is 2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine.
What is the SMILES notation for 2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine?
The canonical SMILES for 2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine is C[C@H](Oc1ncccn1)c1cn(-c2ccc(Cl)c(OC(F)F)c2)nn1.
What is the InChIKey of 2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine?
The InChIKey is WGPIRIWUILWZNN-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12ClF2N5O2/c1-9(24-15-19-5-2-6-20-15)12-8-23(22-21-12)10-3-4-11(16)13(7-10)25-14(17)18/h2-9,14H,1H3/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine?
2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine has a molecular weight of 367.74 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]pyrimidine is sourced from PubChem (CID 130302325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).