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

C12H12F2N4O — CID 112733333

IUPACN-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cn[nH]n1
InChIInChI=1S/C12H12F2N4O/c1-2-18(12(19)11-6-15-17-16-11)7-8-3-4-9(13)10(14)5-8/h3-6H,2,7H2,1H3,(H,15,16,17)
InChIKeyYPTIKRBXZHGTIF-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.75
Rot. Bonds4

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

N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide (PubChem CID 112733333) has the molecular formula C12H12F2N4O and a molecular weight of 266.25 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide
PubChem CID112733333
Molecular FormulaC12H12F2N4O
Molecular Weight266.25 g/mol
Exact Mass266.10
IUPAC NameN-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide
SMILESCCN(Cc1ccc(F)c(F)c1)C(=O)c1cn[nH]n1
InChIInChI=1S/C12H12F2N4O/c1-2-18(12(19)11-6-15-17-16-11)7-8-3-4-9(13)10(14)5-8/h3-6H,2,7H2,1H3,(H,15,16,17)
InChIKeyYPTIKRBXZHGTIF-UHFFFAOYSA-N
XLogP1.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-[(3-fluorophenyl)methyl]-2H-triazole-4-carboxamide
CID 47335109
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2H-triazole-4-carboxamide
CID 47335003
5-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpyrazine-2-carboxamide
CID 107244907
N-[(3,4-difluorophenyl)methyl]-N-ethyl-5-hydroxypyridine-3-carboxamide
CID 63858873
3-amino-N-[(3,4-difluorophenyl)methyl]-N-ethyl-1H-pyrazole-5-carboxamide
CID 64523483
3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpyridine-4-carboxamide
CID 66483932
2-amino-N-[(3,4-difluorophenyl)methyl]-N-ethylpropanamide
CID 54872566
4,5-dibromo-N-[(3,4-difluorophenyl)methyl]-N-ethylthiophene-2-carboxamide
CID 112725711
3-[ethyl(2H-triazole-4-carbonyl)amino]propanoic acid
CID 63283146
N-[(3,4-difluorophenyl)methyl]-N-ethyl-4-hydroxybutanamide
CID 79204676
N-[(3,4-difluorophenyl)methyl]-N-ethylpiperidine-4-carboxamide
CID 60946411
N-[(2-cyanophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide
CID 47355649

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide (CID 112733333) is N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide is CCN(Cc1ccc(F)c(F)c1)C(=O)c1cn[nH]n1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide?
The InChIKey is YPTIKRBXZHGTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O/c1-2-18(12(19)11-6-15-17-16-11)7-8-3-4-9(13)10(14)5-8/h3-6H,2,7H2,1H3,(H,15,16,17).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide?
N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide has a molecular weight of 266.25 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide is sourced from PubChem (CID 112733333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).