5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide

C10H9Cl2N5S — CID 10614281

IUPAC5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(Cl)cc2Cl)nc1N
InChIInChI=1S/C10H9Cl2N5S/c1-14-10(18)17-9(13)15-8(16-17)6-3-2-5(11)4-7(6)12/h2-4H,1H3,(H,14,18)(H2,13,15,16)
InChIKeyFUKJAFOLQOQQHH-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.19
Rot. Bonds1

About 5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide

5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide (PubChem CID 10614281) has the molecular formula C10H9Cl2N5S and a molecular weight of 302.19 g/mol. Its IUPAC name is 5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide.

Molecular Properties

Compound Name5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
PubChem CID10614281
Molecular FormulaC10H9Cl2N5S
Molecular Weight302.19 g/mol
Exact Mass301.00
IUPAC Name5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide
SMILESCNC(=S)n1nc(-c2ccc(Cl)cc2Cl)nc1N
InChIInChI=1S/C10H9Cl2N5S/c1-14-10(18)17-9(13)15-8(16-17)6-3-2-5(11)4-7(6)12/h2-4H,1H3,(H,14,18)(H2,13,15,16)
InChIKeyFUKJAFOLQOQQHH-UHFFFAOYSA-N
XLogP2.19
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The IUPAC name of 5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide (CID 10614281) is 5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide.
What is the SMILES notation for 5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The canonical SMILES for 5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide is CNC(=S)n1nc(-c2ccc(Cl)cc2Cl)nc1N.
What is the InChIKey of 5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
The InChIKey is FUKJAFOLQOQQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N5S/c1-14-10(18)17-9(13)15-8(16-17)6-3-2-5(11)4-7(6)12/h2-4H,1H3,(H,14,18)(H2,13,15,16).
What are the key properties of 5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide?
5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide has a molecular weight of 302.19 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2,4-dichlorophenyl)-N-methyl-1,2,4-triazole-1-carbothioamide is sourced from PubChem (CID 10614281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).