5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine

C20H12ClF4N5O — CID 167989469

IUPAC5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(-n2nc(-c3ccc(Cl)cn3)nc2-c2ccc(F)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H12ClF4N5O/c1-31-17-7-4-13(10-27-17)30-19(11-2-5-15(22)14(8-11)20(23,24)25)28-18(29-30)16-6-3-12(21)9-26-16/h2-10H,1H3
InChIKeySHGSKWYPLOQDFR-UHFFFAOYSA-N
MW449.80 g/mol
LogP5.21
Rot. Bonds4

About 5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine

5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 167989469) has the molecular formula C20H12ClF4N5O and a molecular weight of 449.80 g/mol. Its IUPAC name is 5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID167989469
Molecular FormulaC20H12ClF4N5O
Molecular Weight449.80 g/mol
Exact Mass449.07
IUPAC Name5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(-n2nc(-c3ccc(Cl)cn3)nc2-c2ccc(F)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H12ClF4N5O/c1-31-17-7-4-13(10-27-17)30-19(11-2-5-15(22)14(8-11)20(23,24)25)28-18(29-30)16-6-3-12(21)9-26-16/h2-10H,1H3
InChIKeySHGSKWYPLOQDFR-UHFFFAOYSA-N
XLogP5.21
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.80
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrimidine
CID 107290420
5-fluoro-2-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine
CID 130181966
2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpyrimidine
CID 21025867
5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 107289625
1-(6-methoxy-3-pyridinyl)-5,6-dimethylindazole
CID 139333949
5-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methoxypyridine
CID 59588874
4-(4-chlorophenyl)-2-[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole
CID 2746356
2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methoxypyrazine
CID 135293576
4-(6-methoxy-3-pyridinyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
CID 134201944
2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride
CID 159291199
5-(4-chlorophenyl)-2-methoxypyridine;ethane
CID 143906878
4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenol
CID 135990947

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine (CID 167989469) is 5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine is COc1ccc(-n2nc(-c3ccc(Cl)cn3)nc2-c2ccc(F)c(C(F)(F)F)c2)cn1.
What is the InChIKey of 5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is SHGSKWYPLOQDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N5O/c1-31-17-7-4-13(10-27-17)30-19(11-2-5-15(22)14(8-11)20(23,24)25)28-18(29-30)16-6-3-12(21)9-26-16/h2-10H,1H3.
What are the key properties of 5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine?
5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 449.80 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 167989469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).