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

C20H17ClN6O2S — CID 22424457

IUPAC2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCCOc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccccc4Cl)n3)c2C)cc1
InChIInChI=1S/C20H17ClN6O2S/c1-3-29-14-10-8-13(9-11-14)27-12(2)17(24-26-27)18-22-20(30-25-18)23-19(28)15-6-4-5-7-16(15)21/h4-11H,3H2,1-2H3,(H,22,23,25,28)
InChIKeyCYGZDRAZNOGOAI-UHFFFAOYSA-N
MW440.92 g/mol
LogP4.40
Rot. Bonds6

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

2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 22424457) has the molecular formula C20H17ClN6O2S and a molecular weight of 440.92 g/mol. Its IUPAC name is 2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID22424457
Molecular FormulaC20H17ClN6O2S
Molecular Weight440.92 g/mol
Exact Mass440.08
IUPAC Name2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
SMILESCCOc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccccc4Cl)n3)c2C)cc1
InChIInChI=1S/C20H17ClN6O2S/c1-3-29-14-10-8-13(9-11-14)27-12(2)17(24-26-27)18-22-20(30-25-18)23-19(28)15-6-4-5-7-16(15)21/h4-11H,3H2,1-2H3,(H,22,23,25,28)
InChIKeyCYGZDRAZNOGOAI-UHFFFAOYSA-N
XLogP4.40
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941428
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 20941437
4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941333
N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine
CID 50840457
N-[3-[1-(2-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide
CID 20941479
N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 20941442
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-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941292
N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
CID 46506758
N-[3-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941229
3-fluoro-N-[3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941406

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide (CID 22424457) is 2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is CCOc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccccc4Cl)n3)c2C)cc1.
What is the InChIKey of 2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is CYGZDRAZNOGOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2S/c1-3-29-14-10-8-13(9-11-14)27-12(2)17(24-26-27)18-22-20(30-25-18)23-19(28)15-6-4-5-7-16(15)21/h4-11H,3H2,1-2H3,(H,22,23,25,28).
What are the key properties of 2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide?
2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 440.92 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 22424457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).