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

C17H16ClF2N5O3 — CID 130302360

IUPAC2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine
SMILESCC(C)Oc1ccnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)n1
InChIInChI=1S/C17H16ClF2N5O3/c1-10(2)27-15-5-6-21-17(22-15)26-9-11-8-25(24-23-11)12-3-4-13(18)14(7-12)28-16(19)20/h3-8,10,16H,9H2,1-2H3
InChIKeyGOUYNRJIDVZNKB-UHFFFAOYSA-N
MW411.80 g/mol
LogP3.68
Rot. Bonds8

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

2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine (PubChem CID 130302360) has the molecular formula C17H16ClF2N5O3 and a molecular weight of 411.80 g/mol. Its IUPAC name is 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine.

Molecular Properties

Compound Name2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine
PubChem CID130302360
Molecular FormulaC17H16ClF2N5O3
Molecular Weight411.80 g/mol
Exact Mass411.09
IUPAC Name2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine
SMILESCC(C)Oc1ccnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)n1
InChIInChI=1S/C17H16ClF2N5O3/c1-10(2)27-15-5-6-21-17(22-15)26-9-11-8-25(24-23-11)12-3-4-13(18)14(7-12)28-16(19)20/h3-8,10,16H,9H2,1-2H3
InChIKeyGOUYNRJIDVZNKB-UHFFFAOYSA-N
XLogP3.68
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Cligosiban
CID 11683187
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine?
The IUPAC name of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine (CID 130302360) is 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine.
What is the SMILES notation for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine?
The canonical SMILES for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine is CC(C)Oc1ccnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)n1.
What is the InChIKey of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine?
The InChIKey is GOUYNRJIDVZNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N5O3/c1-10(2)27-15-5-6-21-17(22-15)26-9-11-8-25(24-23-11)12-3-4-13(18)14(7-12)28-16(19)20/h3-8,10,16H,9H2,1-2H3.
What are the key properties of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine?
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-4-propan-2-yloxypyrimidine has a molecular weight of 411.80 g/mol, XLogP of 3.68, 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]-4-propan-2-yloxypyrimidine is sourced from PubChem (CID 130302360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).