N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

C14H15F3N4O2 — CID 47040841

IUPACN-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)NCCCn1cncn1
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)23-12-4-2-11(3-5-12)8-13(22)19-6-1-7-21-10-18-9-20-21/h2-5,9-10H,1,6-8H2,(H,19,22)
InChIKeyBPHLBBROPYKLTQ-UHFFFAOYSA-N
MW328.29 g/mol
LogP1.93
Rot. Bonds7

About N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 47040841) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID47040841
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC NameN-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)NCCCn1cncn1
InChIInChI=1S/C14H15F3N4O2/c15-14(16,17)23-12-4-2-11(3-5-12)8-13(22)19-6-1-7-21-10-18-9-20-21/h2-5,9-10H,1,6-8H2,(H,19,22)
InChIKeyBPHLBBROPYKLTQ-UHFFFAOYSA-N
XLogP1.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.93
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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Related Compounds

N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 51953215
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
3-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 51078073
(2R)-2-(1,2,4-triazol-1-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
CID 94029323
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55741373
N-(3-hydroxypropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 110899828
4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 131888980
1-methyl-2-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]pyridine-4-carboxamide
CID 47182500
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
6-(1,2,4-triazol-1-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridazine-3-carboxamide
CID 71805186
6-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]pyridine-2-carboxamide
CID 51079304
tert-butyl N-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate
CID 78860163

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 47040841) is N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1ccc(OC(F)(F)F)cc1)NCCCn1cncn1.
What is the InChIKey of N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is BPHLBBROPYKLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c15-14(16,17)23-12-4-2-11(3-5-12)8-13(22)19-6-1-7-21-10-18-9-20-21/h2-5,9-10H,1,6-8H2,(H,19,22).
What are the key properties of N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 328.29 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,4-triazol-1-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 47040841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).