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

C19H17ClN6OS — CID 50840457

IUPACN-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine
SMILESCCOc1ccc(-n2nnc(-c3nsc(Nc4cccc(Cl)c4)n3)c2C)cc1
InChIInChI=1S/C19H17ClN6OS/c1-3-27-16-9-7-15(8-10-16)26-12(2)17(23-25-26)18-22-19(28-24-18)21-14-6-4-5-13(20)11-14/h4-11H,3H2,1-2H3,(H,21,22,24)
InChIKeyGWMUHFVJXQRJES-UHFFFAOYSA-N
MW412.91 g/mol
LogP4.89
Rot. Bonds6

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

N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine (PubChem CID 50840457) has the molecular formula C19H17ClN6OS and a molecular weight of 412.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine
PubChem CID50840457
Molecular FormulaC19H17ClN6OS
Molecular Weight412.91 g/mol
Exact Mass412.09
IUPAC NameN-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine
SMILESCCOc1ccc(-n2nnc(-c3nsc(Nc4cccc(Cl)c4)n3)c2C)cc1
InChIInChI=1S/C19H17ClN6OS/c1-3-27-16-9-7-15(8-10-16)26-12(2)17(23-25-26)18-22-19(28-24-18)21-14-6-4-5-13(20)11-14/h4-11H,3H2,1-2H3,(H,21,22,24)
InChIKeyGWMUHFVJXQRJES-UHFFFAOYSA-N
XLogP4.89
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424457
3-[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-N-(4-ethoxyphenyl)-1,2,4-thiadiazol-5-amine
CID 53137336
3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941197
N-(4-chlorophenyl)-3-[1-(2,5-difluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine
CID 50840475
N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225
3-[1-(3,4-dimethylphenyl)-5-methyltriazol-4-yl]-N-(2-methoxyphenyl)-1,2,4-thiadiazol-5-amine
CID 53137326
4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941333
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
3-fluoro-N-[3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941406
3-chloro-N-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]benzamide
CID 18565554
3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941518

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine (CID 50840457) is N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine is CCOc1ccc(-n2nnc(-c3nsc(Nc4cccc(Cl)c4)n3)c2C)cc1.
What is the InChIKey of N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine?
The InChIKey is GWMUHFVJXQRJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6OS/c1-3-27-16-9-7-15(8-10-16)26-12(2)17(23-25-26)18-22-19(28-24-18)21-14-6-4-5-13(20)11-14/h4-11H,3H2,1-2H3,(H,21,22,24).
What are the key properties of N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine?
N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine has a molecular weight of 412.91 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[1-(4-ethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 50840457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).