N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide

C13H14Cl2N4O — CID 23634860

IUPACN-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide
SMILESCC(=O)NCC(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N4O/c1-9(20)17-5-10(6-19-8-16-7-18-19)12-3-2-11(14)4-13(12)15/h2-4,7-8,10H,5-6H2,1H3,(H,17,20)
InChIKeyMSMFATFCLWGZMD-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.50
Rot. Bonds5

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

N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide (PubChem CID 23634860) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide
PubChem CID23634860
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC NameN-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide
SMILESCC(=O)NCC(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N4O/c1-9(20)17-5-10(6-19-8-16-7-18-19)12-3-2-11(14)4-13(12)15/h2-4,7-8,10H,5-6H2,1H3,(H,17,20)
InChIKeyMSMFATFCLWGZMD-UHFFFAOYSA-N
XLogP2.50
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide (CID 23634860) is N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide is CC(=O)NCC(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide?
The InChIKey is MSMFATFCLWGZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-9(20)17-5-10(6-19-8-16-7-18-19)12-3-2-11(14)4-13(12)15/h2-4,7-8,10H,5-6H2,1H3,(H,17,20).
What are the key properties of N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide?
N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide has a molecular weight of 313.19 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propyl]acetamide is sourced from PubChem (CID 23634860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).