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

C15H13F2N5O — CID 130309450

IUPAC2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
SMILESCc1cnc(OCc2cn(-c3cccc(C(F)F)c3)nn2)nc1
InChIInChI=1S/C15H13F2N5O/c1-10-6-18-15(19-7-10)23-9-12-8-22(21-20-12)13-4-2-3-11(5-13)14(16)17/h2-8,14H,9H2,1H3
InChIKeyOTZUCMMSLKQSFK-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.88
Rot. Bonds5

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

2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine (PubChem CID 130309450) has the molecular formula C15H13F2N5O and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
PubChem CID130309450
Molecular FormulaC15H13F2N5O
Molecular Weight317.30 g/mol
Exact Mass317.11
IUPAC Name2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
SMILESCc1cnc(OCc2cn(-c3cccc(C(F)F)c3)nn2)nc1
InChIInChI=1S/C15H13F2N5O/c1-10-6-18-15(19-7-10)23-9-12-8-22(21-20-12)13-4-2-3-11(5-13)14(16)17/h2-8,14H,9H2,1H3
InChIKeyOTZUCMMSLKQSFK-UHFFFAOYSA-N
XLogP2.88
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine?
The IUPAC name of 2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine (CID 130309450) is 2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine.
What is the SMILES notation for 2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine?
The canonical SMILES for 2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine is Cc1cnc(OCc2cn(-c3cccc(C(F)F)c3)nn2)nc1.
What is the InChIKey of 2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine?
The InChIKey is OTZUCMMSLKQSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O/c1-10-6-18-15(19-7-10)23-9-12-8-22(21-20-12)13-4-2-3-11(5-13)14(16)17/h2-8,14H,9H2,1H3.
What are the key properties of 2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine?
2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine has a molecular weight of 317.30 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(difluoromethyl)phenyl]triazol-4-yl]methoxy]-5-methylpyrimidine is sourced from PubChem (CID 130309450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).