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

C18H14F3N5OS — CID 24567135

IUPAC4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline
SMILESCCn1c(Sc2nc(C(F)(F)F)nc3ccccc23)nnc1-c1ccoc1C
InChIInChI=1S/C18H14F3N5OS/c1-3-26-14(11-8-9-27-10(11)2)24-25-17(26)28-15-12-6-4-5-7-13(12)22-16(23-15)18(19,20)21/h4-9H,3H2,1-2H3
InChIKeyWWQVGCBPPLGFSW-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.98
Rot. Bonds4

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

4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline (PubChem CID 24567135) has the molecular formula C18H14F3N5OS and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline
PubChem CID24567135
Molecular FormulaC18H14F3N5OS
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline
SMILESCCn1c(Sc2nc(C(F)(F)F)nc3ccccc23)nnc1-c1ccoc1C
InChIInChI=1S/C18H14F3N5OS/c1-3-26-14(11-8-9-27-10(11)2)24-25-17(26)28-15-12-6-4-5-7-13(12)22-16(23-15)18(19,20)21/h4-9H,3H2,1-2H3
InChIKeyWWQVGCBPPLGFSW-UHFFFAOYSA-N
XLogP4.98
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline (CID 24567135) is 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline is CCn1c(Sc2nc(C(F)(F)F)nc3ccccc23)nnc1-c1ccoc1C.
What is the InChIKey of 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline?
The InChIKey is WWQVGCBPPLGFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5OS/c1-3-26-14(11-8-9-27-10(11)2)24-25-17(26)28-15-12-6-4-5-7-13(12)22-16(23-15)18(19,20)21/h4-9H,3H2,1-2H3.
What are the key properties of 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline?
4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline has a molecular weight of 405.41 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 24567135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).