2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine

C16H14ClF2N5O2 — CID 130302222

IUPAC2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine
SMILESCc1cnc(O[C@H](C)c2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C16H14ClF2N5O2/c1-9-6-20-16(21-7-9)25-10(2)13-8-24(23-22-13)11-3-4-12(17)14(5-11)26-15(18)19/h3-8,10,15H,1-2H3/t10-/m1/s1
InChIKeyQRBOGBACUMUXBQ-SNVBAGLBSA-N
MW381.77 g/mol
LogP3.76
Rot. Bonds6

About 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine

2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine (PubChem CID 130302222) has the molecular formula C16H14ClF2N5O2 and a molecular weight of 381.77 g/mol. Its IUPAC name is 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine
PubChem CID130302222
Molecular FormulaC16H14ClF2N5O2
Molecular Weight381.77 g/mol
Exact Mass381.08
IUPAC Name2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine
SMILESCc1cnc(O[C@H](C)c2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C16H14ClF2N5O2/c1-9-6-20-16(21-7-9)25-10(2)13-8-24(23-22-13)11-3-4-12(17)14(5-11)26-15(18)19/h3-8,10,15H,1-2H3/t10-/m1/s1
InChIKeyQRBOGBACUMUXBQ-SNVBAGLBSA-N
XLogP3.76
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.77
LogP ≤ 53.76
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 22
CID 130309388
US10071988, Example 63
CID 130309420
US10071988, Example 64
CID 130309423
US10071988, Example 98
CID 130309456
US10071988, Example 165
CID 130309507
US10071988, Example 499
CID 130309770
US10071988, Example 500
CID 130309771

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine?
The IUPAC name of 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine (CID 130302222) is 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine.
What is the SMILES notation for 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine?
The canonical SMILES for 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine is Cc1cnc(O[C@H](C)c2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1.
What is the InChIKey of 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine?
The InChIKey is QRBOGBACUMUXBQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14ClF2N5O2/c1-9-6-20-16(21-7-9)25-10(2)13-8-24(23-22-13)11-3-4-12(17)14(5-11)26-15(18)19/h3-8,10,15H,1-2H3/t10-/m1/s1.
What are the key properties of 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine?
2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine has a molecular weight of 381.77 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]ethoxy]-5-methylpyrimidine is sourced from PubChem (CID 130302222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).