3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

C13H17N5O — CID 106281036

IUPAC3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCC(NC(=O)CCc1cccc(N)c1)c1ncn[nH]1
InChIInChI=1S/C13H17N5O/c1-9(13-15-8-16-18-13)17-12(19)6-5-10-3-2-4-11(14)7-10/h2-4,7-9H,5-6,14H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyRCJGSMFZDXXZON-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.20
Rot. Bonds5

About 3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 106281036) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
PubChem CID106281036
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESCC(NC(=O)CCc1cccc(N)c1)c1ncn[nH]1
InChIInChI=1S/C13H17N5O/c1-9(13-15-8-16-18-13)17-12(19)6-5-10-3-2-4-11(14)7-10/h2-4,7-9H,5-6,14H2,1H3,(H,17,19)(H,15,16,18)
InChIKeyRCJGSMFZDXXZON-UHFFFAOYSA-N
XLogP1.20
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 113246893
3-(3-aminophenoxy)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106281064
3-(2-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 107329630
3-(3-aminophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 115341627
3-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103815068
3-(3-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]propanamide
CID 107210300
(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid
CID 113290562
3-(3-aminophenyl)-N-pentan-2-ylpropanamide
CID 43309032
3-(3-aminophenyl)-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 115341637
3-(4-methoxyphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103716323
3-(2-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725941
3-(3-aminophenyl)-N-(3-methylpentan-2-yl)propanamide
CID 54955617

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 106281036) is 3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is CC(NC(=O)CCc1cccc(N)c1)c1ncn[nH]1.
What is the InChIKey of 3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The InChIKey is RCJGSMFZDXXZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9(13-15-8-16-18-13)17-12(19)6-5-10-3-2-4-11(14)7-10/h2-4,7-9H,5-6,14H2,1H3,(H,17,19)(H,15,16,18).
What are the key properties of 3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 259.31 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 106281036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).