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

C12H12F3N5O2 — CID 138023426

IUPAC4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide
SMILESCN(C)c1n[nH]c(NC(=O)c2ccc(OC(F)F)cc2F)n1
InChIInChI=1S/C12H12F3N5O2/c1-20(2)12-17-11(18-19-12)16-9(21)7-4-3-6(5-8(7)13)22-10(14)15/h3-5,10H,1-2H3,(H2,16,17,18,19,21)
InChIKeyYMMZVTHHPOIBNJ-UHFFFAOYSA-N
MW315.26 g/mol
LogP1.86
Rot. Bonds5

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

4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide (PubChem CID 138023426) has the molecular formula C12H12F3N5O2 and a molecular weight of 315.26 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide
PubChem CID138023426
Molecular FormulaC12H12F3N5O2
Molecular Weight315.26 g/mol
Exact Mass315.09
IUPAC Name4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide
SMILESCN(C)c1n[nH]c(NC(=O)c2ccc(OC(F)F)cc2F)n1
InChIInChI=1S/C12H12F3N5O2/c1-20(2)12-17-11(18-19-12)16-9(21)7-4-3-6(5-8(7)13)22-10(14)15/h3-5,10H,1-2H3,(H2,16,17,18,19,21)
InChIKeyYMMZVTHHPOIBNJ-UHFFFAOYSA-N
XLogP1.86
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide (CID 138023426) is 4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide is CN(C)c1n[nH]c(NC(=O)c2ccc(OC(F)F)cc2F)n1.
What is the InChIKey of 4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide?
The InChIKey is YMMZVTHHPOIBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O2/c1-20(2)12-17-11(18-19-12)16-9(21)7-4-3-6(5-8(7)13)22-10(14)15/h3-5,10H,1-2H3,(H2,16,17,18,19,21).
What are the key properties of 4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide?
4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide has a molecular weight of 315.26 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 138023426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).