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

C18H13ClN6OS — CID 20941197

IUPAC3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
SMILESCc1c(-c2nsc(NC(=O)c3cccc(Cl)c3)n2)nnn1-c1ccccc1
InChIInChI=1S/C18H13ClN6OS/c1-11-15(22-24-25(11)14-8-3-2-4-9-14)16-20-18(27-23-16)21-17(26)12-6-5-7-13(19)10-12/h2-10H,1H3,(H,20,21,23,26)
InChIKeyURBMQIMFSYJUOD-UHFFFAOYSA-N
MW396.86 g/mol
LogP4.00
Rot. Bonds4

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

3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 20941197) has the molecular formula C18H13ClN6OS and a molecular weight of 396.86 g/mol. Its IUPAC name is 3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID20941197
Molecular FormulaC18H13ClN6OS
Molecular Weight396.86 g/mol
Exact Mass396.06
IUPAC Name3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
SMILESCc1c(-c2nsc(NC(=O)c3cccc(Cl)c3)n2)nnn1-c1ccccc1
InChIInChI=1S/C18H13ClN6OS/c1-11-15(22-24-25(11)14-8-3-2-4-9-14)16-20-18(27-23-16)21-17(26)12-6-5-7-13(19)10-12/h2-10H,1H3,(H,20,21,23,26)
InChIKeyURBMQIMFSYJUOD-UHFFFAOYSA-N
XLogP4.00
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.86
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-N-[3-[5-methyl-1-(3-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941518
4-methoxy-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941333
2-methyl-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide
CID 20941428
N-[3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941225
3-fluoro-N-[3-[5-methyl-1-(4-methylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941406
N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
CID 46506758
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-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424487
3,4-dimethyl-N-[3-[5-methyl-1-(3-methylsulfanylphenyl)triazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941398
N-[3-[1-(3,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-3,5-dimethoxybenzamide
CID 20941308
N-[3-[1-(2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 20941145
4-chloro-N-[3-[1-(5-chloro-2-methoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]benzamide
CID 22424491

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide (CID 20941197) is 3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide is Cc1c(-c2nsc(NC(=O)c3cccc(Cl)c3)n2)nnn1-c1ccccc1.
What is the InChIKey of 3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is URBMQIMFSYJUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6OS/c1-11-15(22-24-25(11)14-8-3-2-4-9-14)16-20-18(27-23-16)21-17(26)12-6-5-7-13(19)10-12/h2-10H,1H3,(H,20,21,23,26).
What are the key properties of 3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide?
3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 396.86 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(5-methyl-1-phenyltriazol-4-yl)-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 20941197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).