N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide

C13H14Cl2N4O — CID 24629761

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(NC(=O)CCn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N4O/c1-9(11-3-2-10(14)6-12(11)15)18-13(20)4-5-19-8-16-7-17-19/h2-3,6-9H,4-5H2,1H3,(H,18,20)
InChIKeyBFTIACMUAHOOHQ-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.85
Rot. Bonds5

About N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide

N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 24629761) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID24629761
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(NC(=O)CCn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2N4O/c1-9(11-3-2-10(14)6-12(11)15)18-13(20)4-5-19-8-16-7-17-19/h2-3,6-9H,4-5H2,1H3,(H,18,20)
InChIKeyBFTIACMUAHOOHQ-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 111115691
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 51968542
N'-[(1R)-1-(2,4-dichlorophenyl)ethyl]-N-[(1S)-1-phenylethyl]butanediamide
CID 97088982
N'-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-[(1R)-1-phenylethyl]butanediamide
CID 97088981
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 51075123
N-(4-chloro-2-fluorophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 24663704
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-phenylpropanamide
CID 9441522
N-[(2S)-2-(2,6-dichlorophenyl)propyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 95296206
4-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-4-oxobutanamide
CID 9427010
4-chloro-2-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28789404
3-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 51078073
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 134036644

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 24629761) is N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide is CC(NC(=O)CCn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is BFTIACMUAHOOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-9(11-3-2-10(14)6-12(11)15)18-13(20)4-5-19-8-16-7-17-19/h2-3,6-9H,4-5H2,1H3,(H,18,20).
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 313.19 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 24629761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).