N-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide

C14H18N4O2 — CID 31337560

IUPACN-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1cccc(OCCNC(=O)CCn2cncn2)c1
InChIInChI=1S/C14H18N4O2/c1-12-3-2-4-13(9-12)20-8-6-16-14(19)5-7-18-11-15-10-17-18/h2-4,9-11H,5-8H2,1H3,(H,16,19)
InChIKeyRZNCDQCFGPMJPV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.17
Rot. Bonds7

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

N-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 31337560) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID31337560
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1cccc(OCCNC(=O)CCn2cncn2)c1
InChIInChI=1S/C14H18N4O2/c1-12-3-2-4-13(9-12)20-8-6-16-14(19)5-7-18-11-15-10-17-18/h2-4,9-11H,5-8H2,1H3,(H,16,19)
InChIKeyRZNCDQCFGPMJPV-UHFFFAOYSA-N
XLogP1.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 31337560) is N-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide is Cc1cccc(OCCNC(=O)CCn2cncn2)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is RZNCDQCFGPMJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-12-3-2-4-13(9-12)20-8-6-16-14(19)5-7-18-11-15-10-17-18/h2-4,9-11H,5-8H2,1H3,(H,16,19).
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 274.32 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 31337560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).