5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine

C15H13ClFN5O — CID 130309752

IUPAC5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine
SMILESCc1cc(-n2cc(COc3ncc(Cl)c(C)n3)nn2)ccc1F
InChIInChI=1S/C15H13ClFN5O/c1-9-5-12(3-4-14(9)17)22-7-11(20-21-22)8-23-15-18-6-13(16)10(2)19-15/h3-7H,8H2,1-2H3
InChIKeyHJZBNGPFWRHXIG-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.05
Rot. Bonds4

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

5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine (PubChem CID 130309752) has the molecular formula C15H13ClFN5O and a molecular weight of 333.75 g/mol. Its IUPAC name is 5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine.

Molecular Properties

Compound Name5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine
PubChem CID130309752
Molecular FormulaC15H13ClFN5O
Molecular Weight333.75 g/mol
Exact Mass333.08
IUPAC Name5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine
SMILESCc1cc(-n2cc(COc3ncc(Cl)c(C)n3)nn2)ccc1F
InChIInChI=1S/C15H13ClFN5O/c1-9-5-12(3-4-14(9)17)22-7-11(20-21-22)8-23-15-18-6-13(16)10(2)19-15/h3-7H,8H2,1-2H3
InChIKeyHJZBNGPFWRHXIG-UHFFFAOYSA-N
XLogP3.05
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.05
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-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine?
The IUPAC name of 5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine (CID 130309752) is 5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine.
What is the SMILES notation for 5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine?
The canonical SMILES for 5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine is Cc1cc(-n2cc(COc3ncc(Cl)c(C)n3)nn2)ccc1F.
What is the InChIKey of 5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine?
The InChIKey is HJZBNGPFWRHXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O/c1-9-5-12(3-4-14(9)17)22-7-11(20-21-22)8-23-15-18-6-13(16)10(2)19-15/h3-7H,8H2,1-2H3.
What are the key properties of 5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine?
5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine has a molecular weight of 333.75 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-4-methylpyrimidine is sourced from PubChem (CID 130309752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).