2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine

C15H12ClF2N5O3 — CID 130309390

IUPAC2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine
SMILESCOc1cnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C15H12ClF2N5O3/c1-24-11-5-19-15(20-6-11)25-8-9-7-23(22-21-9)10-2-3-12(16)13(4-10)26-14(17)18/h2-7,14H,8H2,1H3
InChIKeyNARKKHZRYMODKR-UHFFFAOYSA-N
MW383.74 g/mol
LogP2.90
Rot. Bonds7

About 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine

2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine (PubChem CID 130309390) has the molecular formula C15H12ClF2N5O3 and a molecular weight of 383.74 g/mol. Its IUPAC name is 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine.

Molecular Properties

Compound Name2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine
PubChem CID130309390
Molecular FormulaC15H12ClF2N5O3
Molecular Weight383.74 g/mol
Exact Mass383.06
IUPAC Name2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine
SMILESCOc1cnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1
InChIInChI=1S/C15H12ClF2N5O3/c1-24-11-5-19-15(20-6-11)25-8-9-7-23(22-21-9)10-2-3-12(16)13(4-10)26-14(17)18/h2-7,14H,8H2,1H3
InChIKeyNARKKHZRYMODKR-UHFFFAOYSA-N
XLogP2.90
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.74
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
The IUPAC name of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine (CID 130309390) is 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine.
What is the SMILES notation for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
The canonical SMILES for 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine is COc1cnc(OCc2cn(-c3ccc(Cl)c(OC(F)F)c3)nn2)nc1.
What is the InChIKey of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
The InChIKey is NARKKHZRYMODKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2N5O3/c1-24-11-5-19-15(20-6-11)25-8-9-7-23(22-21-9)10-2-3-12(16)13(4-10)26-14(17)18/h2-7,14H,8H2,1H3.
What are the key properties of 2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
2-[[1-[4-chloro-3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine has a molecular weight of 383.74 g/mol, XLogP of 2.90, 7 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]-5-methoxypyrimidine is sourced from PubChem (CID 130309390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).