N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide

C13H16N4O — CID 3731870

IUPACN-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NCCCc1ccccc1
InChIInChI=1S/C13H16N4O/c18-13(9-17-11-14-10-16-17)15-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11H,4,7-9H2,(H,15,18)
InChIKeyFXMSATSURBCREY-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.03
Rot. Bonds6

About N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide

N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 3731870) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID3731870
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC NameN-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NCCCc1ccccc1
InChIInChI=1S/C13H16N4O/c18-13(9-17-11-14-10-16-17)15-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11H,4,7-9H2,(H,15,18)
InChIKeyFXMSATSURBCREY-UHFFFAOYSA-N
XLogP1.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide (CID 3731870) is N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)NCCCc1ccccc1.
What is the InChIKey of N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is FXMSATSURBCREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c18-13(9-17-11-14-10-16-17)15-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11H,4,7-9H2,(H,15,18).
What are the key properties of N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide?
N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 244.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 3731870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).