N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide

C20H17FN6O3S — CID 20941292

IUPACN-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4ccc(F)cc4)c3C)ns2)c1
InChIInChI=1S/C20H17FN6O3S/c1-11-17(24-26-27(11)14-6-4-13(21)5-7-14)18-22-20(31-25-18)23-19(28)12-8-15(29-2)10-16(9-12)30-3/h4-10H,1-3H3,(H,22,23,25,28)
InChIKeyOEZINIDWDHUKTK-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.50
Rot. Bonds6

About N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide

N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide (PubChem CID 20941292) has the molecular formula C20H17FN6O3S and a molecular weight of 440.46 g/mol. Its IUPAC name is N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
PubChem CID20941292
Molecular FormulaC20H17FN6O3S
Molecular Weight440.46 g/mol
Exact Mass440.11
IUPAC NameN-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4ccc(F)cc4)c3C)ns2)c1
InChIInChI=1S/C20H17FN6O3S/c1-11-17(24-26-27(11)14-6-4-13(21)5-7-14)18-22-20(31-25-18)23-19(28)12-8-15(29-2)10-16(9-12)30-3/h4-10H,1-3H3,(H,22,23,25,28)
InChIKeyOEZINIDWDHUKTK-UHFFFAOYSA-N
XLogP3.50
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[1-(3,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941308
4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941260
4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941333
N-[3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methoxybenzamide
CID 20941359
3-fluoro-N-[3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941406
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941234
N-[3-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methoxybenzamide
CID 20941339
4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424487
N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225
N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941376
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941229
4-chloro-N-[3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941189

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide (CID 20941292) is N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4ccc(F)cc4)c3C)ns2)c1.
What is the InChIKey of N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide?
The InChIKey is OEZINIDWDHUKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3S/c1-11-17(24-26-27(11)14-6-4-13(21)5-7-14)18-22-20(31-25-18)23-19(28)12-8-15(29-2)10-16(9-12)30-3/h4-10H,1-3H3,(H,22,23,25,28).
What are the key properties of N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide?
N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide has a molecular weight of 440.46 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 20941292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).