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

C15H21N5S — CID 6905139

IUPAC4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C15H21N5S/c1-4-14-17-18-15(21)20(14)16-11-12-7-9-13(10-8-12)19(5-2)6-3/h7-11H,4-6H2,1-3H3,(H,18,21)/b16-11+
InChIKeyWSQSMLFXNBLUCS-LFIBNONCSA-N
MW303.44 g/mol
LogP3.23
Rot. Bonds6

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

4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 6905139) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID6905139
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1ccc(N(CC)CC)cc1
InChIInChI=1S/C15H21N5S/c1-4-14-17-18-15(21)20(14)16-11-12-7-9-13(10-8-12)19(5-2)6-3/h7-11H,4-6H2,1-3H3,(H,18,21)/b16-11+
InChIKeyWSQSMLFXNBLUCS-LFIBNONCSA-N
XLogP3.23
TPSA49.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 53.23
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 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 6905139) is 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1ccc(N(CC)CC)cc1.
What is the InChIKey of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WSQSMLFXNBLUCS-LFIBNONCSA-N. The full InChI is InChI=1S/C15H21N5S/c1-4-14-17-18-15(21)20(14)16-11-12-7-9-13(10-8-12)19(5-2)6-3/h7-11H,4-6H2,1-3H3,(H,18,21)/b16-11+.
What are the key properties of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 303.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6905139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).