(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium

C17H20F3N4OS+ — CID 9331514

IUPAC(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium
SMILESCCc1oc2ccccc2c1C[NH+](C)Cn1nc(C(F)(F)F)n(C)c1=S
InChIInChI=1S/C17H19F3N4OS/c1-4-13-12(11-7-5-6-8-14(11)25-13)9-22(2)10-24-16(26)23(3)15(21-24)17(18,19)20/h5-8H,4,9-10H2,1-3H3/p+1
InChIKeyCMMFDNHLTMEAIC-UHFFFAOYSA-O
MW385.44 g/mol
LogP2.95
Rot. Bonds5

About (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium

(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium (PubChem CID 9331514) has the molecular formula C17H20F3N4OS+ and a molecular weight of 385.44 g/mol. Its IUPAC name is (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium.

Molecular Properties

Compound Name(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium
PubChem CID9331514
Molecular FormulaC17H20F3N4OS+
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium
SMILESCCc1oc2ccccc2c1C[NH+](C)Cn1nc(C(F)(F)F)n(C)c1=S
InChIInChI=1S/C17H19F3N4OS/c1-4-13-12(11-7-5-6-8-14(11)25-13)9-22(2)10-24-16(26)23(3)15(21-24)17(18,19)20/h5-8H,4,9-10H2,1-3H3/p+1
InChIKeyCMMFDNHLTMEAIC-UHFFFAOYSA-O
XLogP2.95
TPSA40.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 9331429
(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium
CID 9331325
(5,7-dimethyl-2-sulfanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium
CID 9331284
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82882297
1-(2-ethyl-1-benzofuran-3-yl)-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]methanamine
CID 86776543
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61223383
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-2-imidazol-1-ylethanamine
CID 60669582
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332180
2-ethyl-3-pentyl-1-benzofuran
CID 70503240
N-[(2-ethyl-1-benzofuran-3-yl)methyl]cyclooctanamine
CID 43226088
N'-[(2-ethyl-1-benzofuran-3-yl)methyl]ethane-1,2-diamine
CID 60888739
methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285099

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium?
The IUPAC name of (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium (CID 9331514) is (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium.
What is the SMILES notation for (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium?
The canonical SMILES for (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium is CCc1oc2ccccc2c1C[NH+](C)Cn1nc(C(F)(F)F)n(C)c1=S.
What is the InChIKey of (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium?
The InChIKey is CMMFDNHLTMEAIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19F3N4OS/c1-4-13-12(11-7-5-6-8-14(11)25-13)9-22(2)10-24-16(26)23(3)15(21-24)17(18,19)20/h5-8H,4,9-10H2,1-3H3/p+1.
What are the key properties of (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium?
(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium has a molecular weight of 385.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium is sourced from PubChem (CID 9331514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).