1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate

C20H20Cl8N4O3S — CID 87379983

IUPAC1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C.O=C(O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C10H4Cl5N3O2.C10H16Cl3NOS/c11-4-1-2-6(5(12)3-4)18-9(10(13,14)15)16-7(17-18)8(19)20;1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h1-3H,(H,19,20);6-7H,5H2,1-4H3
InChIKeyAZFVDUMNYKKAJH-UHFFFAOYSA-N
MW680.10 g/mol
LogP8.94
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate

1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate (PubChem CID 87379983) has the molecular formula C20H20Cl8N4O3S and a molecular weight of 680.10 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate
PubChem CID87379983
Molecular FormulaC20H20Cl8N4O3S
Molecular Weight680.10 g/mol
Exact Mass675.88
IUPAC Name1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate
SMILESCC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C.O=C(O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C10H4Cl5N3O2.C10H16Cl3NOS/c11-4-1-2-6(5(12)3-4)18-9(10(13,14)15)16-7(17-18)8(19)20;1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h1-3H,(H,19,20);6-7H,5H2,1-4H3
InChIKeyAZFVDUMNYKKAJH-UHFFFAOYSA-N
XLogP8.94
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.10
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate (CID 87379983) is 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate is CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C.O=C(O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate?
The InChIKey is AZFVDUMNYKKAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl5N3O2.C10H16Cl3NOS/c11-4-1-2-6(5(12)3-4)18-9(10(13,14)15)16-7(17-18)8(19)20;1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h1-3H,(H,19,20);6-7H,5H2,1-4H3.
What are the key properties of 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate?
1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate has a molecular weight of 680.10 g/mol, XLogP of 8.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylic acid;S-(2,3,3-trichloroprop-2-enyl) N,N-di(propan-2-yl)carbamothioate is sourced from PubChem (CID 87379983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).