3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide

C19H18F2N4O3 — CID 121078621

IUPAC3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
SMILESCOc1ccc(-c2nn(CCNC(=O)c3ccc(F)c(F)c3)c(=O)n2C)cc1
InChIInChI=1S/C19H18F2N4O3/c1-24-17(12-3-6-14(28-2)7-4-12)23-25(19(24)27)10-9-22-18(26)13-5-8-15(20)16(21)11-13/h3-8,11H,9-10H2,1-2H3,(H,22,26)
InChIKeyMIEKDIYFSQFVBB-UHFFFAOYSA-N
MW388.37 g/mol
LogP1.97
Rot. Bonds6

About 3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide

3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide (PubChem CID 121078621) has the molecular formula C19H18F2N4O3 and a molecular weight of 388.37 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
PubChem CID121078621
Molecular FormulaC19H18F2N4O3
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC Name3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
SMILESCOc1ccc(-c2nn(CCNC(=O)c3ccc(F)c(F)c3)c(=O)n2C)cc1
InChIInChI=1S/C19H18F2N4O3/c1-24-17(12-3-6-14(28-2)7-4-12)23-25(19(24)27)10-9-22-18(26)13-5-8-15(20)16(21)11-13/h3-8,11H,9-10H2,1-2H3,(H,22,26)
InChIKeyMIEKDIYFSQFVBB-UHFFFAOYSA-N
XLogP1.97
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 121078614
2-(4-fluorophenyl)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078641
1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 121078039
N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]pentanamide
CID 121078640
3,4-difluoro-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058993
2-fluoro-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078450
2-(4-chlorophenoxy)-N-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]acetamide
CID 121078498
(E)-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-phenylprop-2-enamide
CID 121078617
3,4-difluoro-N-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzamide
CID 7222751
N-[2-[4-cyclopropyl-3-(4-methoxyphenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-4-propan-2-yloxybenzamide
CID 121078766
3,4-difluoro-N-[2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]benzamide
CID 110321955
1-[2-(dimethylsulfamoylamino)ethyl]-3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole
CID 121077928

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide (CID 121078621) is 3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide is COc1ccc(-c2nn(CCNC(=O)c3ccc(F)c(F)c3)c(=O)n2C)cc1.
What is the InChIKey of 3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide?
The InChIKey is MIEKDIYFSQFVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3/c1-24-17(12-3-6-14(28-2)7-4-12)23-25(19(24)27)10-9-22-18(26)13-5-8-15(20)16(21)11-13/h3-8,11H,9-10H2,1-2H3,(H,22,26).
What are the key properties of 3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide?
3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide has a molecular weight of 388.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide is sourced from PubChem (CID 121078621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).