N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide

C11H10Cl2N4O3S — CID 662901

IUPACN-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)Nc1n[nH]c(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C11H10Cl2N4O3S/c1-6(18)14-10-15-11(17-16-10)21(19,20)5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H2,14,15,16,17,18)
InChIKeyDYYZGAFLMZDVSE-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.04
Rot. Bonds4

About N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide

N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 662901) has the molecular formula C11H10Cl2N4O3S and a molecular weight of 349.20 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID662901
Molecular FormulaC11H10Cl2N4O3S
Molecular Weight349.20 g/mol
Exact Mass347.99
IUPAC NameN-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)Nc1n[nH]c(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C11H10Cl2N4O3S/c1-6(18)14-10-15-11(17-16-10)21(19,20)5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H2,14,15,16,17,18)
InChIKeyDYYZGAFLMZDVSE-UHFFFAOYSA-N
XLogP2.04
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide (CID 662901) is N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide is CC(=O)Nc1n[nH]c(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is DYYZGAFLMZDVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O3S/c1-6(18)14-10-15-11(17-16-10)21(19,20)5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H2,14,15,16,17,18).
What are the key properties of N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide?
N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 349.20 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dichlorophenyl)methylsulfonyl]-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 662901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).