3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide

C11H16Cl2N4O3S — CID 14099550

IUPAC3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cnc(S(=O)(=O)CC2CC2(Cl)Cl)n1
InChIInChI=1S/C11H16Cl2N4O3S/c1-3-16(4-2)10(18)17-7-14-9(15-17)21(19,20)6-8-5-11(8,12)13/h7-8H,3-6H2,1-2H3
InChIKeyAFRGHSJLBLZBRW-UHFFFAOYSA-N
MW355.25 g/mol
LogP1.56
Rot. Bonds5

About 3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide

3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide (PubChem CID 14099550) has the molecular formula C11H16Cl2N4O3S and a molecular weight of 355.25 g/mol. Its IUPAC name is 3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide
PubChem CID14099550
Molecular FormulaC11H16Cl2N4O3S
Molecular Weight355.25 g/mol
Exact Mass354.03
IUPAC Name3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cnc(S(=O)(=O)CC2CC2(Cl)Cl)n1
InChIInChI=1S/C11H16Cl2N4O3S/c1-3-16(4-2)10(18)17-7-14-9(15-17)21(19,20)6-8-5-11(8,12)13/h7-8H,3-6H2,1-2H3
InChIKeyAFRGHSJLBLZBRW-UHFFFAOYSA-N
XLogP1.56
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide 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 3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide (CID 14099550) is 3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide is CCN(CC)C(=O)n1cnc(S(=O)(=O)CC2CC2(Cl)Cl)n1.
What is the InChIKey of 3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide?
The InChIKey is AFRGHSJLBLZBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl2N4O3S/c1-3-16(4-2)10(18)17-7-14-9(15-17)21(19,20)6-8-5-11(8,12)13/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide?
3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide has a molecular weight of 355.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dichlorocyclopropyl)methylsulfonyl]-N,N-diethyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 14099550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).