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

C20H17FN6OS — CID 20941376

IUPACN-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(-c3nnn(-c4cccc(F)c4)c3C)ns2)cc1C
InChIInChI=1S/C20H17FN6OS/c1-11-7-8-14(9-12(11)2)19(28)23-20-22-18(25-29-20)17-13(3)27(26-24-17)16-6-4-5-15(21)10-16/h4-10H,1-3H3,(H,22,23,25,28)
InChIKeyDWBLBDBSSAPGNN-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.10
Rot. Bonds4

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

N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide (PubChem CID 20941376) has the molecular formula C20H17FN6OS and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
PubChem CID20941376
Molecular FormulaC20H17FN6OS
Molecular Weight408.46 g/mol
Exact Mass408.12
IUPAC NameN-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2nc(-c3nnn(-c4cccc(F)c4)c3C)ns2)cc1C
InChIInChI=1S/C20H17FN6OS/c1-11-7-8-14(9-12(11)2)19(28)23-20-22-18(25-29-20)17-13(3)27(26-24-17)16-6-4-5-15(21)10-16/h4-10H,1-3H3,(H,22,23,25,28)
InChIKeyDWBLBDBSSAPGNN-UHFFFAOYSA-N
XLogP4.10
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethyl-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941398
3-fluoro-N-[3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941406
N-[3-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941393
3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941518
4-bromo-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941282
3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941197
4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424487
4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941260
4-chloro-N-[3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941189
4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941333
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941234
N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941292

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide (CID 20941376) is N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2nc(-c3nnn(-c4cccc(F)c4)c3C)ns2)cc1C.
What is the InChIKey of N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide?
The InChIKey is DWBLBDBSSAPGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6OS/c1-11-7-8-14(9-12(11)2)19(28)23-20-22-18(25-29-20)17-13(3)27(26-24-17)16-6-4-5-15(21)10-16/h4-10H,1-3H3,(H,22,23,25,28).
What are the key properties of N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide?
N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide has a molecular weight of 408.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 20941376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).