5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine

C12H10ClN3 — CID 53275759

IUPAC5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1cnc(-c2cccc(Cl)c2)c1N
InChIInChI=1S/C12H10ClN3/c1-2-6-16-8-15-11(12(16)14)9-4-3-5-10(13)7-9/h1,3-5,7-8H,6,14H2
InChIKeyXCVHUPGLAUYKBX-UHFFFAOYSA-N
MW231.69 g/mol
LogP2.42
Rot. Bonds2

About 5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine

5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine (PubChem CID 53275759) has the molecular formula C12H10ClN3 and a molecular weight of 231.69 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine
PubChem CID53275759
Molecular FormulaC12H10ClN3
Molecular Weight231.69 g/mol
Exact Mass231.06
IUPAC Name5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine
SMILESC#CCn1cnc(-c2cccc(Cl)c2)c1N
InChIInChI=1S/C12H10ClN3/c1-2-6-16-8-15-11(12(16)14)9-4-3-5-10(13)7-9/h1,3-5,7-8H,6,14H2
InChIKeyXCVHUPGLAUYKBX-UHFFFAOYSA-N
XLogP2.42
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine?
The IUPAC name of 5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine (CID 53275759) is 5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine.
What is the SMILES notation for 5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine?
The canonical SMILES for 5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine is C#CCn1cnc(-c2cccc(Cl)c2)c1N.
What is the InChIKey of 5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine?
The InChIKey is XCVHUPGLAUYKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3/c1-2-6-16-8-15-11(12(16)14)9-4-3-5-10(13)7-9/h1,3-5,7-8H,6,14H2.
What are the key properties of 5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine?
5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine has a molecular weight of 231.69 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-prop-2-ynylimidazol-4-amine is sourced from PubChem (CID 53275759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).