4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline

C17H12F3N5OS — CID 24566572

IUPAC4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline
SMILESCc1occc1-c1nnc(Sc2nc(C(F)(F)F)nc3ccccc23)n1C
InChIInChI=1S/C17H12F3N5OS/c1-9-10(7-8-26-9)13-23-24-16(25(13)2)27-14-11-5-3-4-6-12(11)21-15(22-14)17(18,19)20/h3-8H,1-2H3
InChIKeyVIMIZLCDILMOMJ-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.50
Rot. Bonds3

About 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline

4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline (PubChem CID 24566572) has the molecular formula C17H12F3N5OS and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline
PubChem CID24566572
Molecular FormulaC17H12F3N5OS
Molecular Weight391.38 g/mol
Exact Mass391.07
IUPAC Name4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline
SMILESCc1occc1-c1nnc(Sc2nc(C(F)(F)F)nc3ccccc23)n1C
InChIInChI=1S/C17H12F3N5OS/c1-9-10(7-8-26-9)13-23-24-16(25(13)2)27-14-11-5-3-4-6-12(11)21-15(22-14)17(18,19)20/h3-8H,1-2H3
InChIKeyVIMIZLCDILMOMJ-UHFFFAOYSA-N
XLogP4.50
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline (CID 24566572) is 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline is Cc1occc1-c1nnc(Sc2nc(C(F)(F)F)nc3ccccc23)n1C.
What is the InChIKey of 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline?
The InChIKey is VIMIZLCDILMOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5OS/c1-9-10(7-8-26-9)13-23-24-16(25(13)2)27-14-11-5-3-4-6-12(11)21-15(22-14)17(18,19)20/h3-8H,1-2H3.
What are the key properties of 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline?
4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline has a molecular weight of 391.38 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 24566572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).