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

C20H23N5OS — CID 5342671

IUPAC4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(/C=N/n2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C20H23N5OS/c1-4-24(5-2)17-10-6-15(7-11-17)14-21-25-19(22-23-20(25)27)16-8-12-18(26-3)13-9-16/h6-14H,4-5H2,1-3H3,(H,23,27)/b21-14+
InChIKeyYBOXXXHKWXQAMZ-KGENOOAVSA-N
MW381.51 g/mol
LogP4.34
Rot. Bonds7

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

4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5342671) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID5342671
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(/C=N/n2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C20H23N5OS/c1-4-24(5-2)17-10-6-15(7-11-17)14-21-25-19(22-23-20(25)27)16-8-12-18(26-3)13-9-16/h6-14H,4-5H2,1-3H3,(H,23,27)/b21-14+
InChIKeyYBOXXXHKWXQAMZ-KGENOOAVSA-N
XLogP4.34
TPSA58.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 5342671) is 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is CCN(CC)c1ccc(/C=N/n2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YBOXXXHKWXQAMZ-KGENOOAVSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-4-24(5-2)17-10-6-15(7-11-17)14-21-25-19(22-23-20(25)27)16-8-12-18(26-3)13-9-16/h6-14H,4-5H2,1-3H3,(H,23,27)/b21-14+.
What are the key properties of 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 381.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5342671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).