3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide

C12H12F3N5O — CID 167805838

IUPAC3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide
SMILESCN(C)c1n[nH]c(NC(=O)c2ccc(F)c(C(F)F)c2)n1
InChIInChI=1S/C12H12F3N5O/c1-20(2)12-17-11(18-19-12)16-10(21)6-3-4-8(13)7(5-6)9(14)15/h3-5,9H,1-2H3,(H2,16,17,18,19,21)
InChIKeyDZQBNBAOSSGDAF-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.20
Rot. Bonds4

About 3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide

3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide (PubChem CID 167805838) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide
PubChem CID167805838
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide
SMILESCN(C)c1n[nH]c(NC(=O)c2ccc(F)c(C(F)F)c2)n1
InChIInChI=1S/C12H12F3N5O/c1-20(2)12-17-11(18-19-12)16-10(21)6-3-4-8(13)7(5-6)9(14)15/h3-5,9H,1-2H3,(H2,16,17,18,19,21)
InChIKeyDZQBNBAOSSGDAF-UHFFFAOYSA-N
XLogP2.20
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(difluoromethyl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-4-fluorobenzamide
CID 138024221
5-chloro-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-1-benzofuran-3-carboxamide
CID 146095446
N-(3,4-difluorophenyl)-2-(dimethylamino)pyrimidine-5-carboxamide
CID 53007857
3,4-difluoro-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 78838373
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817083
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 83092289
3-fluoro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47404897
4-bromo-3-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 112705907
3,4-difluoro-N-(1H-imidazol-2-yl)benzamide
CID 63565198
N-(5-fluoro-1H-1,2,4-triazol-3-yl)benzamide
CID 174732439
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide
CID 83086635
4-(difluoromethyl)-3-fluorobenzohydrazide
CID 178127669

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide?
The IUPAC name of 3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide (CID 167805838) is 3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide is CN(C)c1n[nH]c(NC(=O)c2ccc(F)c(C(F)F)c2)n1.
What is the InChIKey of 3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide?
The InChIKey is DZQBNBAOSSGDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c1-20(2)12-17-11(18-19-12)16-10(21)6-3-4-8(13)7(5-6)9(14)15/h3-5,9H,1-2H3,(H2,16,17,18,19,21).
What are the key properties of 3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide?
3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide has a molecular weight of 299.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 167805838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).