N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide

C12H13FN4O — CID 47335109

IUPACN-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide
SMILESCCN(Cc1cccc(F)c1)C(=O)c1cn[nH]n1
InChIInChI=1S/C12H13FN4O/c1-2-17(12(18)11-7-14-16-15-11)8-9-4-3-5-10(13)6-9/h3-7H,2,8H2,1H3,(H,14,15,16)
InChIKeyFTQNYMPWUSXLPF-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.61
Rot. Bonds4

About N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide

N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide (PubChem CID 47335109) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide
PubChem CID47335109
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC NameN-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide
SMILESCCN(Cc1cccc(F)c1)C(=O)c1cn[nH]n1
InChIInChI=1S/C12H13FN4O/c1-2-17(12(18)11-7-14-16-15-11)8-9-4-3-5-10(13)6-9/h3-7H,2,8H2,1H3,(H,14,15,16)
InChIKeyFTQNYMPWUSXLPF-UHFFFAOYSA-N
XLogP1.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide
CID 112733333
N-ethyl-N-[(3-fluorophenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 51189967
N-ethyl-N-[(3-fluorophenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 51073091
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide
CID 47335003
3-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]pyridine-2-carboxamide
CID 107518452
N-ethyl-N-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 51190000
N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbenzamide
CID 78800898
2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 60655580
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159
5-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80624921
N-ethyl-N-[(3-fluorophenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 46471508
N-ethyl-N-[(3-fluorophenyl)methyl]-3-methylfuran-2-carboxamide
CID 134041307

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide (CID 47335109) is N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide is CCN(Cc1cccc(F)c1)C(=O)c1cn[nH]n1.
What is the InChIKey of N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide?
The InChIKey is FTQNYMPWUSXLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-2-17(12(18)11-7-14-16-15-11)8-9-4-3-5-10(13)6-9/h3-7H,2,8H2,1H3,(H,14,15,16).
What are the key properties of N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide?
N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide has a molecular weight of 248.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 47335109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).