4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride

C10H10Cl2N4S — CID 123872953

IUPAC4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride
SMILESCc1ccc(N)c(-c2cn[nH]n2)c1.S=C(Cl)Cl
InChIInChI=1S/C9H10N4.CCl2S/c1-6-2-3-8(10)7(4-6)9-5-11-13-12-9;2-1(3)4/h2-5H,10H2,1H3,(H,11,12,13);
InChIKeyGEYXCELKHHUNIG-UHFFFAOYSA-N
MW289.19 g/mol
LogP3.11
Rot. Bonds1

About 4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride

4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride (PubChem CID 123872953) has the molecular formula C10H10Cl2N4S and a molecular weight of 289.19 g/mol. Its IUPAC name is 4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride.

Molecular Properties

Compound Name4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride
PubChem CID123872953
Molecular FormulaC10H10Cl2N4S
Molecular Weight289.19 g/mol
Exact Mass288.00
IUPAC Name4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride
SMILESCc1ccc(N)c(-c2cn[nH]n2)c1.S=C(Cl)Cl
InChIInChI=1S/C9H10N4.CCl2S/c1-6-2-3-8(10)7(4-6)9-5-11-13-12-9;2-1(3)4/h2-5H,10H2,1H3,(H,11,12,13);
InChIKeyGEYXCELKHHUNIG-UHFFFAOYSA-N
XLogP3.11
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride?
The IUPAC name of 4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride (CID 123872953) is 4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride.
What is the SMILES notation for 4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride?
The canonical SMILES for 4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride is Cc1ccc(N)c(-c2cn[nH]n2)c1.S=C(Cl)Cl.
What is the InChIKey of 4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride?
The InChIKey is GEYXCELKHHUNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4.CCl2S/c1-6-2-3-8(10)7(4-6)9-5-11-13-12-9;2-1(3)4/h2-5H,10H2,1H3,(H,11,12,13);.
What are the key properties of 4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride?
4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride has a molecular weight of 289.19 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2H-triazol-4-yl)aniline;thiocarbonyl dichloride is sourced from PubChem (CID 123872953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).