1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea

C8H10Cl3N5O3S — CID 151161004

IUPAC1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea
SMILESCc1nnc(N(C(N)=O)S(=O)(=O)C(Cl)C(Cl)Cl)nc1C
InChIInChI=1S/C8H10Cl3N5O3S/c1-3-4(2)14-15-8(13-3)16(7(12)17)20(18,19)6(11)5(9)10/h5-6H,1-2H3,(H2,12,17)
InChIKeyNAGLLTZDWGMCMQ-UHFFFAOYSA-N
MW362.63 g/mol
LogP1.07
Rot. Bonds4

About 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea

1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea (PubChem CID 151161004) has the molecular formula C8H10Cl3N5O3S and a molecular weight of 362.63 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea
PubChem CID151161004
Molecular FormulaC8H10Cl3N5O3S
Molecular Weight362.63 g/mol
Exact Mass360.96
IUPAC Name1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea
SMILESCc1nnc(N(C(N)=O)S(=O)(=O)C(Cl)C(Cl)Cl)nc1C
InChIInChI=1S/C8H10Cl3N5O3S/c1-3-4(2)14-15-8(13-3)16(7(12)17)20(18,19)6(11)5(9)10/h5-6H,1-2H3,(H2,12,17)
InChIKeyNAGLLTZDWGMCMQ-UHFFFAOYSA-N
XLogP1.07
TPSA119.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.63
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea 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 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea?
The IUPAC name of 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea (CID 151161004) is 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea.
What is the SMILES notation for 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea?
The canonical SMILES for 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea is Cc1nnc(N(C(N)=O)S(=O)(=O)C(Cl)C(Cl)Cl)nc1C.
What is the InChIKey of 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea?
The InChIKey is NAGLLTZDWGMCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl3N5O3S/c1-3-4(2)14-15-8(13-3)16(7(12)17)20(18,19)6(11)5(9)10/h5-6H,1-2H3,(H2,12,17).
What are the key properties of 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea?
1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea has a molecular weight of 362.63 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1-(1,2,2-trichloroethylsulfonyl)urea is sourced from PubChem (CID 151161004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).