5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide

C22H21Cl2N5O3 — CID 154841244

IUPAC5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide
SMILESCCc1nnc2n1CC(NC(=O)c1cc(NC(=O)c3cc(Cl)cc(Cl)c3)ccc1O)CC2
InChIInChI=1S/C22H21Cl2N5O3/c1-2-19-27-28-20-6-4-16(11-29(19)20)26-22(32)17-10-15(3-5-18(17)30)25-21(31)12-7-13(23)9-14(24)8-12/h3,5,7-10,16,30H,2,4,6,11H2,1H3,(H,25,31)(H,26,32)
InChIKeyOMWKDFGVRSEIQL-UHFFFAOYSA-N
MW474.35 g/mol
LogP3.85
Rot. Bonds5

About 5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide

5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide (PubChem CID 154841244) has the molecular formula C22H21Cl2N5O3 and a molecular weight of 474.35 g/mol. Its IUPAC name is 5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide
PubChem CID154841244
Molecular FormulaC22H21Cl2N5O3
Molecular Weight474.35 g/mol
Exact Mass473.10
IUPAC Name5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide
SMILESCCc1nnc2n1CC(NC(=O)c1cc(NC(=O)c3cc(Cl)cc(Cl)c3)ccc1O)CC2
InChIInChI=1S/C22H21Cl2N5O3/c1-2-19-27-28-20-6-4-16(11-29(19)20)26-22(32)17-10-15(3-5-18(17)30)25-21(31)12-7-13(23)9-14(24)8-12/h3,5,7-10,16,30H,2,4,6,11H2,1H3,(H,25,31)(H,26,32)
InChIKeyOMWKDFGVRSEIQL-UHFFFAOYSA-N
XLogP3.85
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide?
The IUPAC name of 5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide (CID 154841244) is 5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide.
What is the SMILES notation for 5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide?
The canonical SMILES for 5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide is CCc1nnc2n1CC(NC(=O)c1cc(NC(=O)c3cc(Cl)cc(Cl)c3)ccc1O)CC2.
What is the InChIKey of 5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide?
The InChIKey is OMWKDFGVRSEIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O3/c1-2-19-27-28-20-6-4-16(11-29(19)20)26-22(32)17-10-15(3-5-18(17)30)25-21(31)12-7-13(23)9-14(24)8-12/h3,5,7-10,16,30H,2,4,6,11H2,1H3,(H,25,31)(H,26,32).
What are the key properties of 5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide?
5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide has a molecular weight of 474.35 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichlorobenzoyl)amino]-N-(3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-hydroxybenzamide is sourced from PubChem (CID 154841244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).