2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide

C25H17F3N6O2 — CID 135121646

IUPAC2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(COc1nc(-c2ccc(-n3cncn3)cc2)nc2ccccc12)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H17F3N6O2/c26-25(27,28)17-7-9-18(10-8-17)31-22(35)13-36-24-20-3-1-2-4-21(20)32-23(33-24)16-5-11-19(12-6-16)34-15-29-14-30-34/h1-12,14-15H,13H2,(H,31,35)
InChIKeyNDNIZHFSYFEFNL-UHFFFAOYSA-N
MW490.45 g/mol
LogP4.91
Rot. Bonds6

About 2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide

2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 135121646) has the molecular formula C25H17F3N6O2 and a molecular weight of 490.45 g/mol. Its IUPAC name is 2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID135121646
Molecular FormulaC25H17F3N6O2
Molecular Weight490.45 g/mol
Exact Mass490.14
IUPAC Name2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(COc1nc(-c2ccc(-n3cncn3)cc2)nc2ccccc12)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H17F3N6O2/c26-25(27,28)17-7-9-18(10-8-17)31-22(35)13-36-24-20-3-1-2-4-21(20)32-23(33-24)16-5-11-19(12-6-16)34-15-29-14-30-34/h1-12,14-15H,13H2,(H,31,35)
InChIKeyNDNIZHFSYFEFNL-UHFFFAOYSA-N
XLogP4.91
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide (CID 135121646) is 2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(COc1nc(-c2ccc(-n3cncn3)cc2)nc2ccccc12)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NDNIZHFSYFEFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O2/c26-25(27,28)17-7-9-18(10-8-17)31-22(35)13-36-24-20-3-1-2-4-21(20)32-23(33-24)16-5-11-19(12-6-16)34-15-29-14-30-34/h1-12,14-15H,13H2,(H,31,35).
What are the key properties of 2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 490.45 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135121646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).