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

C19H14F3N5O — CID 86578569

IUPAC4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
SMILESCc1ccc(-c2n[nH]c(COc3nc(C(F)(F)F)nc4ccccc34)n2)cc1
InChIInChI=1S/C19H14F3N5O/c1-11-6-8-12(9-7-11)16-24-15(26-27-16)10-28-17-13-4-2-3-5-14(13)23-18(25-17)19(20,21)22/h2-9H,10H2,1H3,(H,24,26,27)
InChIKeyCTYDHFAJKBJGAF-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.32
Rot. Bonds4

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

4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline (PubChem CID 86578569) has the molecular formula C19H14F3N5O and a molecular weight of 385.35 g/mol. Its IUPAC name is 4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
PubChem CID86578569
Molecular FormulaC19H14F3N5O
Molecular Weight385.35 g/mol
Exact Mass385.12
IUPAC Name4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
SMILESCc1ccc(-c2n[nH]c(COc3nc(C(F)(F)F)nc4ccccc34)n2)cc1
InChIInChI=1S/C19H14F3N5O/c1-11-6-8-12(9-7-11)16-24-15(26-27-16)10-28-17-13-4-2-3-5-14(13)23-18(25-17)19(20,21)22/h2-9H,10H2,1H3,(H,24,26,27)
InChIKeyCTYDHFAJKBJGAF-UHFFFAOYSA-N
XLogP4.32
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline (CID 86578569) is 4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline is Cc1ccc(-c2n[nH]c(COc3nc(C(F)(F)F)nc4ccccc34)n2)cc1.
What is the InChIKey of 4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
The InChIKey is CTYDHFAJKBJGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O/c1-11-6-8-12(9-7-11)16-24-15(26-27-16)10-28-17-13-4-2-3-5-14(13)23-18(25-17)19(20,21)22/h2-9H,10H2,1H3,(H,24,26,27).
What are the key properties of 4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline has a molecular weight of 385.35 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 86578569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).