N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide

C14H15N5O — CID 60803072

IUPACN-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESNCC#Cc1cccc(NC(=O)CCn2cncn2)c1
InChIInChI=1S/C14H15N5O/c15-7-2-4-12-3-1-5-13(9-12)18-14(20)6-8-19-11-16-10-17-19/h1,3,5,9-11H,6-8,15H2,(H,18,20)
InChIKeyMUWUEQIVCIFGOR-UHFFFAOYSA-N
MW269.31 g/mol
LogP0.62
Rot. Bonds4

About N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide

N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 60803072) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID60803072
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC NameN-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESNCC#Cc1cccc(NC(=O)CCn2cncn2)c1
InChIInChI=1S/C14H15N5O/c15-7-2-4-12-3-1-5-13(9-12)18-14(20)6-8-19-11-16-10-17-19/h1,3,5,9-11H,6-8,15H2,(H,18,20)
InChIKeyMUWUEQIVCIFGOR-UHFFFAOYSA-N
XLogP0.62
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.62
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-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803947
N-(3-aminophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 16793646
N-[3-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676210
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 81268848
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 102820796
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 60803899
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 62588428
N-[4-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676944
N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107974056
N-(3-fluorophenyl)-3-[3-(1,2,4-triazol-1-yl)propanoylamino]benzamide
CID 47063443
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 62915060
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3-pyrazol-1-ylpropanamide
CID 102821357

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 60803072) is N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide is NCC#Cc1cccc(NC(=O)CCn2cncn2)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is MUWUEQIVCIFGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c15-7-2-4-12-3-1-5-13(9-12)18-14(20)6-8-19-11-16-10-17-19/h1,3,5,9-11H,6-8,15H2,(H,18,20).
What are the key properties of N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 269.31 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 60803072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).