N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide

C14H14ClN5O — CID 81281009

IUPACN-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide
SMILESNCC#Cc1ccc(Cl)cc1NC(=O)CCn1ccnn1
InChIInChI=1S/C14H14ClN5O/c15-12-4-3-11(2-1-6-16)13(10-12)18-14(21)5-8-20-9-7-17-19-20/h3-4,7,9-10H,5-6,8,16H2,(H,18,21)
InChIKeyOAKUVDWRNJYIEQ-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.27
Rot. Bonds4

About N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide

N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide (PubChem CID 81281009) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide
PubChem CID81281009
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide
SMILESNCC#Cc1ccc(Cl)cc1NC(=O)CCn1ccnn1
InChIInChI=1S/C14H14ClN5O/c15-12-4-3-11(2-1-6-16)13(10-12)18-14(21)5-8-20-9-7-17-19-20/h3-4,7,9-10H,5-6,8,16H2,(H,18,21)
InChIKeyOAKUVDWRNJYIEQ-UHFFFAOYSA-N
XLogP1.27
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-(triazol-1-yl)propanamide
CID 82747458
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide
CID 81270273
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81268848
N-(2-chloro-5-sulfamoylphenyl)-3-(triazol-1-yl)propanamide
CID 61128800
N-(3-amino-4-fluorophenyl)-3-(triazol-1-yl)propanamide
CID 63257477
N-(4-bromo-2-fluorophenyl)-3-(triazol-1-yl)propanamide
CID 43111903
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-4-hydroxybenzamide
CID 81268855
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-cyclopropylpropanamide
CID 83147833
N-[3-(aminomethyl)phenyl]-3-(triazol-1-yl)propanamide
CID 63254516
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-5-chlorothiophene-2-carboxamide
CID 81279965
5-methyl-2-[3-(triazol-1-yl)propanoylamino]benzoic acid
CID 28791181
N-(4-bromo-3-chlorophenyl)-3-(triazol-1-yl)propanamide
CID 103824710

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide (CID 81281009) is N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide is NCC#Cc1ccc(Cl)cc1NC(=O)CCn1ccnn1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide?
The InChIKey is OAKUVDWRNJYIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c15-12-4-3-11(2-1-6-16)13(10-12)18-14(21)5-8-20-9-7-17-19-20/h3-4,7,9-10H,5-6,8,16H2,(H,18,21).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide?
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide has a molecular weight of 303.75 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide is sourced from PubChem (CID 81281009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).