5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine

C15H11ClF3N5O — CID 130309700

IUPAC5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine
SMILESCc1nc(OCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)ncc1Cl
InChIInChI=1S/C15H11ClF3N5O/c1-8-12(16)5-20-15(21-8)25-7-9-6-24(23-22-9)10-2-3-13(17)11(4-10)14(18)19/h2-6,14H,7H2,1H3
InChIKeyRXLRURYBQIBHOJ-UHFFFAOYSA-N
MW369.73 g/mol
LogP3.67
Rot. Bonds5

About 5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine

5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine (PubChem CID 130309700) has the molecular formula C15H11ClF3N5O and a molecular weight of 369.73 g/mol. Its IUPAC name is 5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine.

Molecular Properties

Compound Name5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine
PubChem CID130309700
Molecular FormulaC15H11ClF3N5O
Molecular Weight369.73 g/mol
Exact Mass369.06
IUPAC Name5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine
SMILESCc1nc(OCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)ncc1Cl
InChIInChI=1S/C15H11ClF3N5O/c1-8-12(16)5-20-15(21-8)25-7-9-6-24(23-22-9)10-2-3-13(17)11(4-10)14(18)19/h2-6,14H,7H2,1H3
InChIKeyRXLRURYBQIBHOJ-UHFFFAOYSA-N
XLogP3.67
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine?
The IUPAC name of 5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine (CID 130309700) is 5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine.
What is the SMILES notation for 5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine?
The canonical SMILES for 5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine is Cc1nc(OCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)ncc1Cl.
What is the InChIKey of 5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine?
The InChIKey is RXLRURYBQIBHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N5O/c1-8-12(16)5-20-15(21-8)25-7-9-6-24(23-22-9)10-2-3-13(17)11(4-10)14(18)19/h2-6,14H,7H2,1H3.
What are the key properties of 5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine?
5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine has a molecular weight of 369.73 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-4-methylpyrimidine is sourced from PubChem (CID 130309700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).