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

C22H27N5OS — CID 3802671

IUPAC4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(C=Nn2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C22H27N5OS/c1-5-26(6-2)19-12-10-17(11-13-19)15-23-27-21(24-25-22(27)29)18-8-7-9-20(14-18)28-16(3)4/h7-16H,5-6H2,1-4H3,(H,25,29)
InChIKeyXQRSZUOSRBDJFL-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.12
Rot. Bonds8

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

4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3802671) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3802671
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCN(CC)c1ccc(C=Nn2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)cc1
InChIInChI=1S/C22H27N5OS/c1-5-26(6-2)19-12-10-17(11-13-19)15-23-27-21(24-25-22(27)29)18-8-7-9-20(14-18)28-16(3)4/h7-16H,5-6H2,1-4H3,(H,25,29)
InChIKeyXQRSZUOSRBDJFL-UHFFFAOYSA-N
XLogP5.12
TPSA58.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.12
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'}

Analyze 4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
3-(3-chlorophenyl)-4-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878462
4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6869793
4-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1399897
4-[(5-methylfuran-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 936976
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6905981
4-[(E)-(2-bromophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6889440
5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate
CID 6860854
4-[(2-methoxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3697686
3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6889409
4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2034630

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione (CID 3802671) is 4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione is CCN(CC)c1ccc(C=Nn2c(-c3cccc(OC(C)C)c3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XQRSZUOSRBDJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-5-26(6-2)19-12-10-17(11-13-19)15-23-27-21(24-25-22(27)29)18-8-7-9-20(14-18)28-16(3)4/h7-16H,5-6H2,1-4H3,(H,25,29).
What are the key properties of 4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 409.56 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3802671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).