3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C18H19N5S — CID 6905035

IUPAC3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccc(N(C)c2ccccc2)cc1
InChIInChI=1S/C18H19N5S/c1-3-17-20-21-18(24)23(17)19-13-14-9-11-16(12-10-14)22(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,21,24)/b19-13+
InChIKeyATSAFZZESPWYCT-CPNJWEJPSA-N
MW337.45 g/mol
LogP4.15
Rot. Bonds5

About 3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6905035) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6905035
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccc(N(C)c2ccccc2)cc1
InChIInChI=1S/C18H19N5S/c1-3-17-20-21-18(24)23(17)19-13-14-9-11-16(12-10-14)22(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,21,24)/b19-13+
InChIKeyATSAFZZESPWYCT-CPNJWEJPSA-N
XLogP4.15
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.15
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)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6905035) is 3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1ccc(N(C)c2ccccc2)cc1.
What is the InChIKey of 3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ATSAFZZESPWYCT-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H19N5S/c1-3-17-20-21-18(24)23(17)19-13-14-9-11-16(12-10-14)22(2)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,21,24)/b19-13+.
What are the key properties of 3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 337.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(E)-[4-(N-methylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6905035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).