1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea

C9H7Cl2N5S — CID 2392338

IUPAC1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1Cl)Nn1cnnc1
InChIInChI=1S/C9H7Cl2N5S/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
InChIKeyQWLDFXSJCCEOHV-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.53
Rot. Bonds2

About 1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea

1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea (PubChem CID 2392338) has the molecular formula C9H7Cl2N5S and a molecular weight of 288.16 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
PubChem CID2392338
Molecular FormulaC9H7Cl2N5S
Molecular Weight288.16 g/mol
Exact Mass286.98
IUPAC Name1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1Cl)Nn1cnnc1
InChIInChI=1S/C9H7Cl2N5S/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
InChIKeyQWLDFXSJCCEOHV-UHFFFAOYSA-N
XLogP2.53
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea 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

1-(2,5-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 2797460
1-(2,3-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 970018
1-(2,4-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17280624
1-(2,5-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 24819493
N-(2,4-dichlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766472
1-(2-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 18807511
N-(4-bromo-2-chlorophenyl)-N'-4H-1,2,4-triazol-4-ylthiourea
CID 2209316
1-(4-Chlorophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 816655
1-phenyl-3-(4H-1,2,4-triazol-4-yl)thiourea
CID 840574
1-(2,3-Dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea
CID 969888
N-(4-chlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766468
N-(3,5-dichlorophenyl)-1H-1,2,4-triazol-5-amine
CID 2766488

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea (CID 2392338) is 1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea is S=C(Nc1ccc(Cl)cc1Cl)Nn1cnnc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
The InChIKey is QWLDFXSJCCEOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N5S/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17).
What are the key properties of 1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea?
1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea has a molecular weight of 288.16 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 2392338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).