N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide

C13H16ClN5O — CID 62833924

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
SMILESCCNCCC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C13H16ClN5O/c1-2-15-6-5-13(20)18-11-7-10(14)3-4-12(11)19-9-16-8-17-19/h3-4,7-9,15H,2,5-6H2,1H3,(H,18,20)
InChIKeyNBELAJGHQLXJFF-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.86
Rot. Bonds6

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide (PubChem CID 62833924) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
PubChem CID62833924
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
SMILESCCNCCC(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C13H16ClN5O/c1-2-15-6-5-13(20)18-11-7-10(14)3-4-12(11)19-9-16-8-17-19/h3-4,7-9,15H,2,5-6H2,1H3,(H,18,20)
InChIKeyNBELAJGHQLXJFF-UHFFFAOYSA-N
XLogP1.86
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(tetrazol-1-yl)propanamide
CID 125433118
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838457
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] butanoate
CID 7796667
4-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2,2-diethyl-4-oxobutanoic acid
CID 18144249
2,2,2-trifluoroethyl N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]carbamate
CID 60560879
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 9116505
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8794641
2-bromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 62855749
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 78828711

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide (CID 62833924) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide is CCNCCC(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide?
The InChIKey is NBELAJGHQLXJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-2-15-6-5-13(20)18-11-7-10(14)3-4-12(11)19-9-16-8-17-19/h3-4,7-9,15H,2,5-6H2,1H3,(H,18,20).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide has a molecular weight of 293.76 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide is sourced from PubChem (CID 62833924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).