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

C21H18F3N5O4 — CID 86578795

IUPAC2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline
SMILESCOc1cc(-c2n[nH]c(COc3nc(C(F)(F)F)nc4ccccc34)n2)cc(OC)c1OC
InChIInChI=1S/C21H18F3N5O4/c1-30-14-8-11(9-15(31-2)17(14)32-3)18-26-16(28-29-18)10-33-19-12-6-4-5-7-13(12)25-20(27-19)21(22,23)24/h4-9H,10H2,1-3H3,(H,26,28,29)
InChIKeyBTRLRYCPZMQSSJ-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.04
Rot. Bonds7

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

2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline (PubChem CID 86578795) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline.

Molecular Properties

Compound Name2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline
PubChem CID86578795
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline
SMILESCOc1cc(-c2n[nH]c(COc3nc(C(F)(F)F)nc4ccccc34)n2)cc(OC)c1OC
InChIInChI=1S/C21H18F3N5O4/c1-30-14-8-11(9-15(31-2)17(14)32-3)18-26-16(28-29-18)10-33-19-12-6-4-5-7-13(12)25-20(27-19)21(22,23)24/h4-9H,10H2,1-3H3,(H,26,28,29)
InChIKeyBTRLRYCPZMQSSJ-UHFFFAOYSA-N
XLogP4.04
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine
CID 127047354
(6,7-Diethoxy-quinazolin-4-yl)-[3-(1H-[1,2,4]triazol-3-yl)-phenyl]-amine
CID 10215809
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[2-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-5-yl]urea
CID 138752644
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
CID 127046274
4-[[5-(p-tolyl)-4H-1,2,4-triazol-3-yl]methoxy]-2-(trifluoromethyl)quinazoline
CID 86578569
4-[[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methoxy]-2-(trifluoromethyl)quinazoline
CID 86578622
4-[[5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazol-3-yl]methoxy]-2-(trifluoromethyl)quinazoline
CID 86578677
4-[[5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methoxy]-2-methyl-quinazoline
CID 86578955
4-[(5-phenyl-4H-1,2,4-triazol-3-yl)methoxy]-2-(trifluoromethyl)quinazoline
CID 86579053
4-[[5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methoxy]-2-(trifluoromethyl)quinazoline
CID 86579133
4-[5-[[2-(trifluoromethyl)quinazolin-4-yl]oxymethyl]-4H-1,2,4-triazol-3-yl]phenol
CID 136354415
4-[3-[4-[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]oxy]-6-methoxyquinazolin-7-yl]oxypropyl]morpholine
CID 9847964

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline?
The IUPAC name of 2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline (CID 86578795) is 2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline.
What is the SMILES notation for 2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline?
The canonical SMILES for 2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline is COc1cc(-c2n[nH]c(COc3nc(C(F)(F)F)nc4ccccc34)n2)cc(OC)c1OC.
What is the InChIKey of 2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline?
The InChIKey is BTRLRYCPZMQSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O4/c1-30-14-8-11(9-15(31-2)17(14)32-3)18-26-16(28-29-18)10-33-19-12-6-4-5-7-13(12)25-20(27-19)21(22,23)24/h4-9H,10H2,1-3H3,(H,26,28,29).
What are the key properties of 2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline?
2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline has a molecular weight of 461.40 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline is sourced from PubChem (CID 86578795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).