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

C19H25N4OS+ — CID 9331325

IUPAC(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium
SMILESCCc1oc2ccccc2c1C[NH+](C)Cn1nc(C2CC2)n(C)c1=S
InChIInChI=1S/C19H24N4OS/c1-4-16-15(14-7-5-6-8-17(14)24-16)11-21(2)12-23-19(25)22(3)18(20-23)13-9-10-13/h5-8,13H,4,9-12H2,1-3H3/p+1
InChIKeyRNDDUESRPUQDIB-UHFFFAOYSA-O
MW357.50 g/mol
LogP2.81
Rot. Bonds6

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

(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium (PubChem CID 9331325) has the molecular formula C19H25N4OS+ and a molecular weight of 357.50 g/mol. Its IUPAC name is (3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium
PubChem CID9331325
Molecular FormulaC19H25N4OS+
Molecular Weight357.50 g/mol
Exact Mass357.17
IUPAC Name(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium
SMILESCCc1oc2ccccc2c1C[NH+](C)Cn1nc(C2CC2)n(C)c1=S
InChIInChI=1S/C19H24N4OS/c1-4-16-15(14-7-5-6-8-17(14)24-16)11-21(2)12-23-19(25)22(3)18(20-23)13-9-10-13/h5-8,13H,4,9-12H2,1-3H3/p+1
InChIKeyRNDDUESRPUQDIB-UHFFFAOYSA-O
XLogP2.81
TPSA40.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]azanium
CID 9331514
(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]cyclooctanamine
CID 43226088
2-[(4-benzhydrylpiperazin-1-yl)methyl]-5-cyclopropyl-4-methyl-1,2,4-triazole-3-thione
CID 30743062
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 82882297
1-cyclohexyl-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine
CID 43226082
2-ethyl-3-pentyl-1-benzofuran
CID 70503240
1-[(2-ethyl-1-benzofuran-3-yl)methyl]-4-(2-methoxyethyl)piperazine
CID 112804969
2-[(2-ethyl-1-benzofuran-3-yl)methyl]-4,5-dihydro-1H-imidazol-1-ium chloride
CID 53446844
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-[(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95610730
1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid
CID 122040712

Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium?
The IUPAC name of (3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium (CID 9331325) is (3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium.
What is the SMILES notation for (3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium?
The canonical SMILES for (3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium is CCc1oc2ccccc2c1C[NH+](C)Cn1nc(C2CC2)n(C)c1=S.
What is the InChIKey of (3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium?
The InChIKey is RNDDUESRPUQDIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24N4OS/c1-4-16-15(14-7-5-6-8-17(14)24-16)11-21(2)12-23-19(25)22(3)18(20-23)13-9-10-13/h5-8,13H,4,9-12H2,1-3H3/p+1.
What are the key properties of (3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium?
(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium has a molecular weight of 357.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(2-ethyl-1-benzofuran-3-yl)methyl]-methylazanium is sourced from PubChem (CID 9331325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).