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

C22H25N4OS+ — CID 9331429

IUPAC(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
SMILESCCc1oc2ccccc2c1C[NH+](C)Cn1nc(-c2ccccc2)n(C)c1=S
InChIInChI=1S/C22H24N4OS/c1-4-19-18(17-12-8-9-13-20(17)27-19)14-24(2)15-26-22(28)25(3)21(23-26)16-10-6-5-7-11-16/h5-13H,4,14-15H2,1-3H3/p+1
InChIKeyDESAGZOQUCVHKM-UHFFFAOYSA-O
MW393.54 g/mol
LogP3.60
Rot. Bonds6

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

(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium (PubChem CID 9331429) has the molecular formula C22H25N4OS+ and a molecular weight of 393.54 g/mol. Its IUPAC name is (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium.

Molecular Properties

Compound Name(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
PubChem CID9331429
Molecular FormulaC22H25N4OS+
Molecular Weight393.54 g/mol
Exact Mass393.17
IUPAC Name(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
SMILESCCc1oc2ccccc2c1C[NH+](C)Cn1nc(-c2ccccc2)n(C)c1=S
InChIInChI=1S/C22H24N4OS/c1-4-19-18(17-12-8-9-13-20(17)27-19)14-24(2)15-26-22(28)25(3)21(23-26)16-10-6-5-7-11-16/h5-13H,4,14-15H2,1-3H3/p+1
InChIKeyDESAGZOQUCVHKM-UHFFFAOYSA-O
XLogP3.60
TPSA40.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium
CID 9331514
(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
(3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 7480331
(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-dimethylazanium
CID 2402529
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
2-ethyl-3-pentyl-1-benzofuran
CID 70503240
benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 7911026
N-[(2-ethyl-1-benzofuran-3-yl)methyl]aniline
CID 43665972
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82882297
6-ethyl-11-phenylindeno[1,2-c]chromene
CID 135026669
[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 9281418

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The IUPAC name of (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium (CID 9331429) is (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium.
What is the SMILES notation for (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The canonical SMILES for (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium is CCc1oc2ccccc2c1C[NH+](C)Cn1nc(-c2ccccc2)n(C)c1=S.
What is the InChIKey of (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The InChIKey is DESAGZOQUCVHKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4OS/c1-4-19-18(17-12-8-9-13-20(17)27-19)14-24(2)15-26-22(28)25(3)21(23-26)16-10-6-5-7-11-16/h5-13H,4,14-15H2,1-3H3/p+1.
What are the key properties of (2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium has a molecular weight of 393.54 g/mol, XLogP of 3.60, 6 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-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium is sourced from PubChem (CID 9331429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).