1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea

C17H21Cl2N5O2 — CID 55769881

About 1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea

1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (PubChem CID 55769881) has the molecular formula C17H21Cl2N5O2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
• PubChem CID: 55769881
• Molecular Formula: C17H21Cl2N5O2
• Molecular Weight: 398.29 g/mol
• Exact Mass: 397.11
• IUPAC Name: 1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
• SMILES: O=C(NCCCn1nc2n(c1=O)CCCC2)NCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C17H21Cl2N5O2/c18-13-6-5-12(14(19)10-13)11-21-16(25)20-7-3-9-24-17(26)23-8-2-1-4-15(23)22-24/h5-6,10H,1-4,7-9,11H2,(H2,20,21,25)
• InChIKey: SSRMPECNTIRHDW-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 80.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.29
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?

The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea (CID 55769881) is 1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea.

What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?

The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is O=C(NCCCn1nc2n(c1=O)CCCC2)NCc1ccc(Cl)cc1Cl.

What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?

The InChIKey is SSRMPECNTIRHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5O2/c18-13-6-5-12(14(19)10-13)11-21-16(25)20-7-3-9-24-17(26)23-8-2-1-4-15(23)22-24/h5-6,10H,1-4,7-9,11H2,(H2,20,21,25).

What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea?

1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea has a molecular weight of 398.29 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dichlorophenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea is sourced from PubChem (CID 55769881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).