2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

C12H8ClFN6O — CID 115505173

IUPAC2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCOc1ccc(-c2nc(Cl)nc(-n3cncn3)n2)c(F)c1
InChIInChI=1S/C12H8ClFN6O/c1-21-7-2-3-8(9(14)4-7)10-17-11(13)19-12(18-10)20-6-15-5-16-20/h2-6H,1H3
InChIKeyIYPFUEZOIOYLFJ-UHFFFAOYSA-N
MW306.69 g/mol
LogP1.92
Rot. Bonds3

About 2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine

2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (PubChem CID 115505173) has the molecular formula C12H8ClFN6O and a molecular weight of 306.69 g/mol. Its IUPAC name is 2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
PubChem CID115505173
Molecular FormulaC12H8ClFN6O
Molecular Weight306.69 g/mol
Exact Mass306.04
IUPAC Name2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
SMILESCOc1ccc(-c2nc(Cl)nc(-n3cncn3)n2)c(F)c1
InChIInChI=1S/C12H8ClFN6O/c1-21-7-2-3-8(9(14)4-7)10-17-11(13)19-12(18-10)20-6-15-5-16-20/h2-6H,1H3
InChIKeyIYPFUEZOIOYLFJ-UHFFFAOYSA-N
XLogP1.92
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.69
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N,N-diethyl-6-(2-fluoro-4-methoxyphenyl)-1,3,5-triazin-2-amine
CID 115505193
4-chloro-N-(3-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62868168
2-chloro-4-(4-fluorophenoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 62869968
4-(2-chloro-4-fluorophenyl)-N-methyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 115505050
4-(2-fluoro-3-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 82792835
4-chloro-N,N-diethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869350
4-chloro-N-(4-chloro-3-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62862884
4-chloro-8-fluoro-2-(2-fluoro-4-methoxyphenyl)quinazoline
CID 102882508
2-[3-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]pyridine
CID 166328998
2-chloro-4-(3-methoxypropoxy)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine
CID 55124429
4-chloro-N-(4-fluorophenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62868495
N-ethyl-4-(3-fluoro-4-pyridinyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 104739327

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The IUPAC name of 2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine (CID 115505173) is 2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is COc1ccc(-c2nc(Cl)nc(-n3cncn3)n2)c(F)c1.
What is the InChIKey of 2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
The InChIKey is IYPFUEZOIOYLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN6O/c1-21-7-2-3-8(9(14)4-7)10-17-11(13)19-12(18-10)20-6-15-5-16-20/h2-6H,1H3.
What are the key properties of 2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine?
2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine has a molecular weight of 306.69 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-fluoro-4-methoxyphenyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine is sourced from PubChem (CID 115505173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).