N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide

C12H13FN4O2 — CID 45497185

IUPACN-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCCOc2ccc(F)cc2)nn1
InChIInChI=1S/C12H13FN4O2/c1-17-8-11(15-16-17)12(18)14-6-7-19-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,18)
InChIKeySQQMKWSGIGUGPZ-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.76
Rot. Bonds5

About N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide

N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide (PubChem CID 45497185) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide
PubChem CID45497185
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide
SMILESCn1cc(C(=O)NCCOc2ccc(F)cc2)nn1
InChIInChI=1S/C12H13FN4O2/c1-17-8-11(15-16-17)12(18)14-6-7-19-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,18)
InChIKeySQQMKWSGIGUGPZ-UHFFFAOYSA-N
XLogP0.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.76
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-[2-(4-fluorophenoxy)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 37361215
N-(2-acetamidoethyl)-1-methyltriazole-4-carboxamide
CID 110691590
1-(azetidin-3-yl)-N-(2-phenoxyethyl)triazole-4-carboxamide
CID 79319023
4-fluoro-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 7761255
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
N-[2-(4-fluorophenoxy)ethyl]-4-(tetrazol-1-yl)benzamide
CID 37363321
methyl 4-[(1-methyltriazole-4-carbonyl)amino]butanoate
CID 110461887
N-[2-(4-fluorophenoxy)ethyl]-2,3-dimethylbenzamide
CID 37362583
N-[4-(4-fluorophenoxy)butyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 55598581
2-chloro-6-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzamide
CID 30865871
N-[2-(4-fluorophenoxy)ethyl]-5-methylthiophene-2-carboxamide
CID 37362690
1-methyl-N-[2-(2-methylsulfanylphenyl)ethyl]triazole-4-carboxamide
CID 110482116

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide (CID 45497185) is N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide is Cn1cc(C(=O)NCCOc2ccc(F)cc2)nn1.
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide?
The InChIKey is SQQMKWSGIGUGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-17-8-11(15-16-17)12(18)14-6-7-19-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,18).
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide?
N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide has a molecular weight of 264.26 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide is sourced from PubChem (CID 45497185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).