3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C21H21N5S — CID 110520253

IUPAC3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C)c(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)c2ccccc21
InChIInChI=1S/C21H21N5S/c1-3-25-15(2)18(17-11-7-8-12-19(17)25)14-22-26-20(23-24-21(26)27)13-16-9-5-4-6-10-16/h4-12,14H,3,13H2,1-2H3,(H,24,27)/b22-14-
InChIKeyONAZBHBQYRJLTO-HMAPJEAMSA-N
MW375.50 g/mol
LogP4.70
Rot. Bonds5

About 3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 110520253) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID110520253
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C)c(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)c2ccccc21
InChIInChI=1S/C21H21N5S/c1-3-25-15(2)18(17-11-7-8-12-19(17)25)14-22-26-20(23-24-21(26)27)13-16-9-5-4-6-10-16/h4-12,14H,3,13H2,1-2H3,(H,24,27)/b22-14-
InChIKeyONAZBHBQYRJLTO-HMAPJEAMSA-N
XLogP4.70
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 16606534
6-methyl-4-[(E)-(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6872413
4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520382
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263
4-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9182137
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
3-benzyl-4-[(Z)-(2,3-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520240
3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520103
4-[(Z)-(2-ethyl-1-benzofuran-3-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8864414
3-benzyl-4-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520131
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine
CID 110522262

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 110520253) is 3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCn1c(C)c(/C=N\n2c(Cc3ccccc3)n[nH]c2=S)c2ccccc21.
What is the InChIKey of 3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ONAZBHBQYRJLTO-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H21N5S/c1-3-25-15(2)18(17-11-7-8-12-19(17)25)14-22-26-20(23-24-21(26)27)13-16-9-5-4-6-10-16/h4-12,14H,3,13H2,1-2H3,(H,24,27)/b22-14-.
What are the key properties of 3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 375.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110520253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).