1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone

C13H17N5O — CID 104529163

IUPAC1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCCCn2ccnn2)cc1N
InChIInChI=1S/C13H17N5O/c1-10(19)12-4-3-11(9-13(12)14)15-5-2-7-18-8-6-16-17-18/h3-4,6,8-9,15H,2,5,7,14H2,1H3
InChIKeyMWUBEUOZJDTIIK-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.57
Rot. Bonds6

About 1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone

1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone (PubChem CID 104529163) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone
PubChem CID104529163
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCCCn2ccnn2)cc1N
InChIInChI=1S/C13H17N5O/c1-10(19)12-4-3-11(9-13(12)14)15-5-2-7-18-8-6-16-17-18/h3-4,6,8-9,15H,2,5,7,14H2,1H3
InChIKeyMWUBEUOZJDTIIK-UHFFFAOYSA-N
XLogP1.57
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid
CID 104500898
1-[2-amino-4-(decylamino)phenyl]ethanone
CID 104529025
1-[2-amino-4-(2-hydroxyethylamino)phenyl]ethanone
CID 104528257
1-[2-amino-4-[3-(dimethylamino)propylamino]phenyl]ethanone
CID 104528251
5-amino-2-[3-(triazol-1-yl)propylamino]pyridine-4-carboxamide
CID 114090567
N-(3-amino-4-fluorophenyl)-3-(triazol-1-yl)propanamide
CID 63257477
1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone
CID 106414616
3-N-methyl-5-N-[3-(triazol-1-yl)propyl]pyridine-3,5-diamine
CID 113424266
1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 104528491
2-methylsulfanyl-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,6-diamine
CID 113413349
1-[2-amino-4-(3-methylbut-2-enylamino)phenyl]ethanone
CID 106182629
1-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]ethanone
CID 104528246

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone (CID 104529163) is 1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone is CC(=O)c1ccc(NCCCn2ccnn2)cc1N.
What is the InChIKey of 1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone?
The InChIKey is MWUBEUOZJDTIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-10(19)12-4-3-11(9-13(12)14)15-5-2-7-18-8-6-16-17-18/h3-4,6,8-9,15H,2,5,7,14H2,1H3.
What are the key properties of 1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone?
1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone has a molecular weight of 259.31 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone is sourced from PubChem (CID 104529163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).