3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C20H19N5S — CID 16606534

IUPAC3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C20H19N5S/c1-3-18-22-23-20(26)25(18)21-13-16-15-11-7-8-12-17(15)24(2)19(16)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,23,26)/b21-13+
InChIKeyLRSCVWVFFBQFMM-FYJGNVAPSA-N
MW361.47 g/mol
LogP4.54
Rot. Bonds4

About 3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 16606534) has the molecular formula C20H19N5S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID16606534
Molecular FormulaC20H19N5S
Molecular Weight361.47 g/mol
Exact Mass361.14
IUPAC Name3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1c(-c2ccccc2)n(C)c2ccccc12
InChIInChI=1S/C20H19N5S/c1-3-18-22-23-20(26)25(18)21-13-16-15-11-7-8-12-17(15)24(2)19(16)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,23,26)/b21-13+
InChIKeyLRSCVWVFFBQFMM-FYJGNVAPSA-N
XLogP4.54
TPSA50.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 16606534) is 3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1c(-c2ccccc2)n(C)c2ccccc12.
What is the InChIKey of 3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is LRSCVWVFFBQFMM-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H19N5S/c1-3-18-22-23-20(26)25(18)21-13-16-15-11-7-8-12-17(15)24(2)19(16)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,23,26)/b21-13+.
What are the key properties of 3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 361.47 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(E)-(1-methyl-2-phenylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16606534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).