1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea

C7H11Cl3N6O — CID 44721767

IUPAC1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea
SMILESCN(C)C(=O)NC(Nn1cnnc1)C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3N6O/c1-15(2)6(17)13-5(7(8,9)10)14-16-3-11-12-4-16/h3-5,14H,1-2H3,(H,13,17)
InChIKeySZSUAPQZWLJFIW-UHFFFAOYSA-N
MW301.57 g/mol
LogP0.79
Rot. Bonds3

About 1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea

1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea (PubChem CID 44721767) has the molecular formula C7H11Cl3N6O and a molecular weight of 301.57 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea
PubChem CID44721767
Molecular FormulaC7H11Cl3N6O
Molecular Weight301.57 g/mol
Exact Mass300.01
IUPAC Name1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea
SMILESCN(C)C(=O)NC(Nn1cnnc1)C(Cl)(Cl)Cl
InChIInChI=1S/C7H11Cl3N6O/c1-15(2)6(17)13-5(7(8,9)10)14-16-3-11-12-4-16/h3-5,14H,1-2H3,(H,13,17)
InChIKeySZSUAPQZWLJFIW-UHFFFAOYSA-N
XLogP0.79
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.57
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea (CID 44721767) is 1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea is CN(C)C(=O)NC(Nn1cnnc1)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea?
The InChIKey is SZSUAPQZWLJFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11Cl3N6O/c1-15(2)6(17)13-5(7(8,9)10)14-16-3-11-12-4-16/h3-5,14H,1-2H3,(H,13,17).
What are the key properties of 1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea?
1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea has a molecular weight of 301.57 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2,2,2-trichloro-1-(1,2,4-triazol-4-ylamino)ethyl]urea is sourced from PubChem (CID 44721767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).