4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

C19H27ClN4OS — CID 110519124

IUPAC4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCOc1ccc(/C=N\n2c(C)n[nH]c2=S)cc1Cl
InChIInChI=1S/C19H27ClN4OS/c1-3-4-5-6-7-8-9-12-25-18-11-10-16(13-17(18)20)14-21-24-15(2)22-23-19(24)26/h10-11,13-14H,3-9,12H2,1-2H3,(H,23,26)/b21-14-
InChIKeyRTKGADFBWNJURQ-STZFKDTASA-N
MW394.97 g/mol
LogP5.91
Rot. Bonds11

About 4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 110519124) has the molecular formula C19H27ClN4OS and a molecular weight of 394.97 g/mol. Its IUPAC name is 4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID110519124
Molecular FormulaC19H27ClN4OS
Molecular Weight394.97 g/mol
Exact Mass394.16
IUPAC Name4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCCCCCCCCCOc1ccc(/C=N\n2c(C)n[nH]c2=S)cc1Cl
InChIInChI=1S/C19H27ClN4OS/c1-3-4-5-6-7-8-9-12-25-18-11-10-16(13-17(18)20)14-21-24-15(2)22-23-19(24)26/h10-11,13-14H,3-9,12H2,1-2H3,(H,23,26)/b21-14-
InChIKeyRTKGADFBWNJURQ-STZFKDTASA-N
XLogP5.91
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.97
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-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-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110519161
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 112538462
3-butyl-4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519882
3-methyl-4-[(E)-(3-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110340517
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 112538486
4-[(Z)-(3-ethoxy-4-nonoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519300
3-butyl-4-[(Z)-(3-methoxy-4-nonoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519836
4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 883335
4-[(Z)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 110521139
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794
4-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110341353

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 110519124) is 4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is CCCCCCCCCOc1ccc(/C=N\n2c(C)n[nH]c2=S)cc1Cl.
What is the InChIKey of 4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RTKGADFBWNJURQ-STZFKDTASA-N. The full InChI is InChI=1S/C19H27ClN4OS/c1-3-4-5-6-7-8-9-12-25-18-11-10-16(13-17(18)20)14-21-24-15(2)22-23-19(24)26/h10-11,13-14H,3-9,12H2,1-2H3,(H,23,26)/b21-14-.
What are the key properties of 4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 394.97 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 110519124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).