5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C21H20N6O2S — CID 90540515

IUPAC5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccc4nsnc4c3)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H20N6O2S/c1-25-21(29)27(16-5-3-2-4-6-16)19(22-25)14-9-11-26(12-10-14)20(28)15-7-8-17-18(13-15)24-30-23-17/h2-8,13-14H,9-12H2,1H3
InChIKeyDHHBSAULAHVCBC-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.60
Rot. Bonds3

About 5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90540515) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID90540515
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3ccc4nsnc4c3)CC2)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H20N6O2S/c1-25-21(29)27(16-5-3-2-4-6-16)19(22-25)14-9-11-26(12-10-14)20(28)15-7-8-17-18(13-15)24-30-23-17/h2-8,13-14H,9-12H2,1H3
InChIKeyDHHBSAULAHVCBC-UHFFFAOYSA-N
XLogP2.60
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

5-[1-(3-methoxy-2-methylindazole-6-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540539
5-[1-(1H-indole-6-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540529
2-methyl-4-phenyl-5-[1-[3-(tetrazol-1-yl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540322
2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540523
2,1,3-benzothiadiazol-5-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 72720368
2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540357
5-[1-[3-(dimethylamino)benzoyl]piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90541010
5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 90540480
2-methyl-5-[1-(3-nitrobenzoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540917
2-methyl-5-[1-(2-naphthalen-1-ylacetyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
CID 90540453
4-cyclopentyl-2-methyl-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121114896
[(3R)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 129373846

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 90540515) is 5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)c3ccc4nsnc4c3)CC2)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is DHHBSAULAHVCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-25-21(29)27(16-5-3-2-4-6-16)19(22-25)14-9-11-26(12-10-14)20(28)15-7-8-17-18(13-15)24-30-23-17/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 420.50 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,1,3-benzothiadiazole-5-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).