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

C18H11Cl2FN6OS — CID 22424487

IUPAC4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCc1c(-c2nsc(NC(=O)c3ccc(Cl)cc3)n2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H11Cl2FN6OS/c1-9-15(24-26-27(9)12-6-7-14(21)13(20)8-12)16-22-18(29-25-16)23-17(28)10-2-4-11(19)5-3-10/h2-8H,1H3,(H,22,23,25,28)
InChIKeyMFUPDMWFGPJESF-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.79
Rot. Bonds4

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

4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 22424487) has the molecular formula C18H11Cl2FN6OS and a molecular weight of 449.30 g/mol. Its IUPAC name is 4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID22424487
Molecular FormulaC18H11Cl2FN6OS
Molecular Weight449.30 g/mol
Exact Mass448.01
IUPAC Name4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCc1c(-c2nsc(NC(=O)c3ccc(Cl)cc3)n2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H11Cl2FN6OS/c1-9-15(24-26-27(9)12-6-7-14(21)13(20)8-12)16-22-18(29-25-16)23-17(28)10-2-4-11(19)5-3-10/h2-8H,1H3,(H,22,23,25,28)
InChIKeyMFUPDMWFGPJESF-UHFFFAOYSA-N
XLogP4.79
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225
4-chloro-N-[3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941189
4-tert-butyl-N-[3-[1-(3-chloro-4-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424605
4-bromo-N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941260
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941234
N-[3-[1-(3-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,4-dimethylbenzamide
CID 20941376
4-chloro-N-[3-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424491
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941229
3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941197
N-[3-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941292
3-fluoro-N-[3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941406
N-[3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methoxybenzamide
CID 20941359

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (CID 22424487) is 4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is Cc1c(-c2nsc(NC(=O)c3ccc(Cl)cc3)n2)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is MFUPDMWFGPJESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2FN6OS/c1-9-15(24-26-27(9)12-6-7-14(21)13(20)8-12)16-22-18(29-25-16)23-17(28)10-2-4-11(19)5-3-10/h2-8H,1H3,(H,22,23,25,28).
What are the key properties of 4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 449.30 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 22424487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).