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

C20H16F3N5O3 — CID 86578677

IUPAC4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
SMILESCOc1ccc(-c2n[nH]c(COc3nc(C(F)(F)F)nc4ccccc34)n2)cc1OC
InChIInChI=1S/C20H16F3N5O3/c1-29-14-8-7-11(9-15(14)30-2)17-25-16(27-28-17)10-31-18-12-5-3-4-6-13(12)24-19(26-18)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,27,28)
InChIKeyQIYLSRGSPZVYHW-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.03
Rot. Bonds6

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

4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline (PubChem CID 86578677) has the molecular formula C20H16F3N5O3 and a molecular weight of 431.37 g/mol. Its IUPAC name is 4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
PubChem CID86578677
Molecular FormulaC20H16F3N5O3
Molecular Weight431.37 g/mol
Exact Mass431.12
IUPAC Name4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline
SMILESCOc1ccc(-c2n[nH]c(COc3nc(C(F)(F)F)nc4ccccc34)n2)cc1OC
InChIInChI=1S/C20H16F3N5O3/c1-29-14-8-7-11(9-15(14)30-2)17-25-16(27-28-17)10-31-18-12-5-3-4-6-13(12)24-19(26-18)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,27,28)
InChIKeyQIYLSRGSPZVYHW-UHFFFAOYSA-N
XLogP4.03
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline with MolForge

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
CID 75277381
(6,7-Diethoxy-quinazolin-4-yl)-[3-(1H-[1,2,4]triazol-3-yl)-phenyl]-amine
CID 10215809
2-{3-[2-Methoxy-4-(1H-tetrazol-5-yl)-phenoxymethyl]-phenoxymethyl}-quinoline
CID 15015299
2-[(E)-2-[6-[5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethenyl]quinoline
CID 71533674
2-[2-[6-[5-[(3,4-Dimethoxyphenyl)methyl]-3-methyl-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]ethyl]quinoline
CID 71548336
6,7-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 17942760
5-(3,4-Dimethoxy-benzyl)-[1,2,4]triazolo[1,5-c]quinazolin-2-ylamine
CID 67043239
5-(3,4-Dimethoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-2-amine
CID 4458268
4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-2-(trifluoromethyl)quinazoline
CID 17563959
6,7-Dimethoxy-N-(5-(4-methoxyphenyl)-1H-pyrazol-3-yl)quinazolin-4-amine
CID 137647416
N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-6,7-dimethoxyquinazolin-4-amine
CID 137658447
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea
CID 138752644

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline (CID 86578677) is 4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline is COc1ccc(-c2n[nH]c(COc3nc(C(F)(F)F)nc4ccccc34)n2)cc1OC.
What is the InChIKey of 4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
The InChIKey is QIYLSRGSPZVYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O3/c1-29-14-8-7-11(9-15(14)30-2)17-25-16(27-28-17)10-31-18-12-5-3-4-6-13(12)24-19(26-18)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,27,28).
What are the key properties of 4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline?
4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline has a molecular weight of 431.37 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 86578677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).