3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol

C₁₂H₁₄ClN₃O₂ — CID 168593854

About 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol

3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol (PubChem CID 168593854) has the molecular formula C₁₂H₁₄ClN₃O₂ and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol.

Molecular Properties

• Compound Name: 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol
• PubChem CID: 168593854
• Molecular Formula: C₁₂H₁₄ClN₃O₂
• Molecular Weight: 267.72 g/mol
• Exact Mass: 267.08
• IUPAC Name: 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol
• SMILES: OCC(O)CNc1cc(Cl)ccc1-n1ccnc1
• InChI: InChI=1S/C12H14ClN3O2/c13-9-1-2-12(16-4-3-14-8-16)11(5-9)15-6-10(18)7-17/h1-5,8,10,15,17-18H,6-7H2
• InChIKey: DTNHYDKZSXNSBF-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 70.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.72
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol?

The IUPAC name of 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol (CID 168593854) is 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol.

What is the SMILES notation for 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol?

The canonical SMILES for 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol is OCC(O)CNc1cc(Cl)ccc1-n1ccnc1.

What is the InChIKey of 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol?

The InChIKey is DTNHYDKZSXNSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-9-1-2-12(16-4-3-14-8-16)11(5-9)15-6-10(18)7-17/h1-5,8,10,15,17-18H,6-7H2.

What are the key properties of 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol?

3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol has a molecular weight of 267.72 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol is sourced from PubChem (CID 168593854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168593854 — identifiers, structure, computed properties (public domain)

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