4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline

C18H11F4N5O — CID 86579133

IUPAC4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
SMILESFc1ccc(-c2n[nH]c(COc3nc(C(F)(F)F)nc4ccccc34)n2)cc1
InChIInChI=1S/C18H11F4N5O/c19-11-7-5-10(6-8-11)15-24-14(26-27-15)9-28-16-12-3-1-2-4-13(12)23-17(25-16)18(20,21)22/h1-8H,9H2,(H,24,26,27)
InChIKeyWNRHDBJRRQWPPB-UHFFFAOYSA-N
MW389.31 g/mol
LogP4.15
Rot. Bonds4

About 4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline

4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline (PubChem CID 86579133) has the molecular formula C18H11F4N5O and a molecular weight of 389.31 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
PubChem CID86579133
Molecular FormulaC18H11F4N5O
Molecular Weight389.31 g/mol
Exact Mass389.09
IUPAC Name4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
SMILESFc1ccc(-c2n[nH]c(COc3nc(C(F)(F)F)nc4ccccc34)n2)cc1
InChIInChI=1S/C18H11F4N5O/c19-11-7-5-10(6-8-11)15-24-14(26-27-15)9-28-16-12-3-1-2-4-13(12)23-17(25-16)18(20,21)22/h1-8H,9H2,(H,24,26,27)
InChIKeyWNRHDBJRRQWPPB-UHFFFAOYSA-N
XLogP4.15
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline (CID 86579133) is 4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline is Fc1ccc(-c2n[nH]c(COc3nc(C(F)(F)F)nc4ccccc34)n2)cc1.
What is the InChIKey of 4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
The InChIKey is WNRHDBJRRQWPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F4N5O/c19-11-7-5-10(6-8-11)15-24-14(26-27-15)9-28-16-12-3-1-2-4-13(12)23-17(25-16)18(20,21)22/h1-8H,9H2,(H,24,26,27).
What are the key properties of 4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline has a molecular weight of 389.31 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 86579133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).